discrete mathematical chemistry · r. hefferlin chemical frameworks and hyperbolic tilings 203 s.t....
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Discrete Mathematica l Chemistry
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DIMACS Series i n Discret e Mathematic s
and Theoretica l Compute r Scienc e
Volume 5 1
Discrete Mathematica l Chemistry DIMACS Workshop
Discrete Mathematica l Chemistr y March 23-24 , 199 8 Rutgers Universit y
Pierre Hanse n Patrick Fowle r Maolin Zhen g
Editors
NSF Science an d Technolog y Cente r in Discret e Mathematic s an d Theoretica l Compute r Scienc e A consortium o f Rutgers University , Princeto n University ,
AT&T Labs-Research, Bel l Labs (Lucen t Technologies) , Telcordia Technologies, an d NE C Research Institut e
American Mathematica l Societ y
https://doi.org/10.1090/dimacs/051
This DIMAC S volum e contain s paper s from a DIMAC S Worksho p o n Discret e Mathe -mat ical Chemistry , hel d Marc h 23-24 , 1998 .
2000 Mathematics Subject Classification. Primar y 05C50 ; Secondar y 92E10 .
Library o f Congres s C a t a l o g i n g - i n - P u b l i c a t i o n D a t a
Discrete mathematica l chemistr y : DIMAC S Workshop , discret e mathematica l chemistry , Marc h 23-24, 1998 , Rutger s Universit y / Pierr e Hansen , Patric k Fowler , Maoli n Zheng , editors .
p. cm . — (DIMAC S serie s i n discret e mathematic s an d theoretica l Compute r science , ISSN 1052-179 8 ; v. 51 )
Includes bibliographica l references . ISBN 0-8218-0987- 3 (alk . paper ) 1. Chemistry—Mathematics—Congresses. I . Hansen , P . (Pierre ) II . Fowler , P . W. III . Zheng ,
Maolin, 1955 - IV . Series . QD39.3.M3D57 200 0 540'.1'51—dc21 99-05947 0
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Contents
Participants x i
Contributing Author s xii i
Foreword x v
Preface xvi i
Dedication xi x
The Cla r an d Frie s Problem s fo r Benzenoi d Hydrocarbon s ar e Linear Program s 1 H. ABELEDO , G . ATKINSO N
Use o f Grap h Invariant s i n QMS A an d Predictiv e Toxicolog y 9 S.C. BASAK , B.D . G U T E
Isomorphism Rejectio n i n Structur e Generatio n Program s 2 5 G. BRINKMAN N
Foldedness i n Linea r Polymers : A DifFerence Betwee n Graphica l an d Euclidean Distance s 3 9 L. BYTAUTAS , D.J . KLEIN , M . RANDIC , T . PISANSK I
Enumeration o f Fusenes t o h = 2 0 6 3 G. CAPOROSSI , P . HANSEN , M . ZHEN G
Characterizing Propertie s o f some Grap h Invariant s Relate d t o Electron Charge s i n th e Hückel Molecula r Orbita l Theor y 7 9 D. CVETKOVI C
Fast Embedding s fo r Plana r Molecula r Graph s 8 5
O. DELGAD O FRIEDRICH S
More Icosahedra l Fulleroid s 9 7
O. DELGAD O FRIEDRICHS , M . DEZ A
Representation o f Stereochemistr y usin g Combinatoria l Map s 11 7 A. DIETZ , C . FIORIO , M . HABIB , C . LAURENg o
Geometrie Symmetr y an d Chemica l Equivalenc e 12 9 B.T. FAN , A . PANAYE , J.H . YAO , S.G . YUAN , J .P . DOUCE T
vii
viii C O N T E N T S
(3,6)-Cages, Hexagona l Toroida l Cages , an d thei r Spectr a 13 9 P.W. FOWLER , P.E . JOHN , H . SACH S
A Generalize d Rin g Spira l Algorith m fo r Codin g Fullerene s an d othe r Cubic Polyhedr a 17 5 P.W. FOWLER , T . PISANSKI , A . GRAOVAC , J . ZEROVNI K
An Efficien t Algorith m fo r Determinin g Fixe d Bond s an d Norma l Components i n a Bipartit e Grap h 18 9
X. Guo , M . RANDI C
Numerical Solution s o f the Laplac e Equatio n i n Chemica l Space s 19 9 R. HEFFERLI N
Chemical Framework s an d Hyperboli c Tiling s 20 3 S.T. HYDE , S . RAMSDE N
Discrete Mathematic s fo r Combinatoria l Chemistr y 22 5 A. KERBER , R . LAUE , T . WIELAN D
Carbon Network s o n Cubi c Infinit e Periodi c Minima l Surface s 23 5
R.B. KIN G
Applications o f Isometric Embedding s t o Chemica l Graph s 24 9
S. KLAVZA R
Geometrical an d Combinatoria l Question s Abou t Fullerene s 26 1 J. MALKEVITC H
Topological Method s o f Molecula r Shap e Analysis : Continuum Model s an d Discretizatio n 26 7
P.G. MEZE Y
Random Network s i n Tw o Dimensions . Simulation s an d Correlation s 27 9 H.M. OHLENBUSCH , N . RIVIER , T . ASTE , B . DUBERTRE T
Group an d Grap h Theoretica l Perspective s o n th e Structure s o f Large Icosahedra l Cage s 29 3 C M . QUINN , D.B . REDMOND , P.W . FOWLE R
Use o f Pat h Matrice s fo r a Characterizatio n o f Molecular Structure s 30 5 M. RANDIC , X . Guo , S . BOBS T
Star Set s an d Sta r Complement s i n Finit e Graphs : A Spectra l Constructio n Techniqu e 32 3
P. ROWLINSO N
Geometry an d Energetic s o f Hig h Genu s Fullerene s an d Nanotube s 33 3 H. TERRONES , M . TERRONE S
CONTENTS ix
An Abstrac t Representatio n fo r Molecula r Graph s 34 3 P . VlSMARA , C . LAURENg O
The WulfF-Shap e o f Large Periodi c Spher e Packing s 36 7 J.M. WILL S
On Hypercycle s an d Hypercircuit s i n Hypergraph s 37 7 A.V. ZEIGARNI K
On Maxima l Energ y Orderin g o f Acycli c Conjugate d Molecule s 38 5 F. ZHANG , H . L I
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Contributing Author s
H. ABELED O The Georg e Washingto n Universit y abeledoOseas.gvu.edu
T. AST E LDFC, Universit e Loui s Pasteu r asteQldfc.u-strasbg.fr
G. ATKINSO N Lucent Technologie s atkinsonObell-labs.com
S.C. BASA K Natural Resource s Researc h Institut e sbasakQwyle.nrri.umn.edu
S. BOBS T Drake Universit y smb009Qdrake.edu
G. BRINKMAN N Universität Bielefeld gunnarQmathematik.uni-bielefeld.de
L. BYTAUTA S Texas A& M Universit y bytautalQarctic.tamug.tamu.edu
G. CAPOROSS I Ecole Polytechniqu e d e Montrea l gillescQcrt.umontreal.ca
D . CVETKOVI C University o f Beigrad e ECVETKODQetf.bg.ac.yu
O. DELGAD O FRIEDRICH S Universität Bielefel d delgadoQMathematik.Uni-Bielefeld.de
M. DEZ A DMI-LIENS, Ecol e Normal e Superieur e dezaQdmi.ens.fr
A. DlET Z Universite Montpellie r I I dietzQlirmm.fr
J.P. DOUCE T Universite Pari s 7 doucet(Dparis7. jussieu. f r
B. DUBERTRE T LDFC, Universit e Loui s Pasteu r benoitQldfc.u-strasbg.fr
B.T. FA N Universite Pari s 7 fanQparis7.jussieu.fr
C. FlORl O Universite Montpellie r I I fiorioQlirmm.fr
P.W. FOWLE R University o f Exete r P.W.FowlerQexeter.ac.uk
A. GRAOVA C Rugjer Boskovi c Institut e GraovacQrudjer.irb.hr
X. Gu o Xinjiang Universit y xfguoQxju.edu.cn
B.D. GUT E Natural Resource s Researc h Institut e bguteQwyle.nrri.umn.edu
M. HABI B Universite Montpellie r I I habibQlirmm.fr
P. HANSE N Ecole de s Hautes Etude s Commerciale s pierrehQcrt.umontreal.ca
R. HEFFERLI N Southern Adven t ist Universit y U . hefferlnQsouthern.edu
S. HYD E Australian Nationa l Universit y Stephen.hydeQanu.edu.au
P.E. JOHN Technical Universit y o f Ilmena u Peter. JohnQMathematik. TU-Ilmenau. DE
A. KERBE R University o f Bayreut h kerberQuni-bayreuth.de
X l l l
XIV CONTRIBUTING AUTHOR S
R . B . K I N G
University o f Georgi a rbkingGsunchem.ehern.uga.edu
S. KLAVZA R University o f Maribo r s a n d i . k l a v z a r Q u n i - 1 j . s i
D.J. K L E I N
Texas A& M Universit y kleindQtamug.tamu.edu
R. L A U E
University o f Bayreut h laueQuni-bayreuth.de
C. LAURENg o U P R 902 3 CNR S — CCIP E clQlirmm.fr
H. Li Zhengzhou Universit y huaienlilQ263.net
J. MALKEVITC H York Colleg e (CUNY ) joeycQcunyvm.euny.edu
P .G. MEZE Y University o f Saskatchewa n mezeyQsask.usask.ca
H.M. O H L E N B U S C H
Worcester Polytechni c Institut e he lgoQcs .wpi . edu
E. OSAW A
Toyohashi Universit y o f Technolog y osawaQCochem,tutkie.tut.ac.jp
A. P A N A Y E
Universite Pari s 7 p a n a y e Q p a r i s 7 . j u s s i e u . f r
T. PlSANSK l University o f Ljubljan a T o m a z . P i s a n s k i Q f m f . u n i - 1 j . s i
C M . Q U I N N
The Nationa l Universit y o f Ireland Maynoot h cm.quinnOmay.ie
S. R A M S D E N
Australian Nationa l Universit y Stuart.ramsdenQanu.edu.au
M. RANDI C Drake Universit y mi lan.randicQdrake.edu
D . B . R E D M O N D
The Nationa l Universit y o f Irelan d Maynoot h dredmondOmaths.may.ie
N. RlVIER
LDFC, Universit e Loui s Pasteu r n i c k O l d f c . u - s t r a s b g . f r
P . ROWLINSO N University o f Stirlin g p . r o w l i n s o n O s t i r . a c . u k
H. SACH S
Technical Universit y o f Ilmena u Horst . SachsQMathematik. TU-Ilmenau. DE
H. TERRONE S Instituto d e Fisica , UNA M terronesQfenix.ifisicacu.unam.mx
M. T E R R O N E S
University o f Susse x kapa4Qsussex.ac .uk
P. VlSMAR A ENSA-M vismaraOensam.inra. fr
T. W I E L A N D
Deutsches Zentru m fü r Luft - un d Raumfahr t thomas.wielandQdlr .de
J.M. WlLL S Universität Siege n w i l l s Q m a t h e m a t i k . u n i - s i e g e n . d e
J.H. YA O Universite Pari s 7 yao(Dparis7. j u s s i e u. f r
M. Y O S H I D A
Exploratory Chemistr y Research Laboratorie s mi t suhQshina . sankyo .co . jp
S.G. Y U A N
Institute o f Organi c Chemistr y o f Shangha i yuansgQpub. s ioc .ac . cn
A.V. ZEIGARNI K
Lomonosov Academy o f Fin e Chemical Technology a z e i g a r n Q m i t h t . r s s i . r u
J. ZEROVNI K
University o f Maribo r J a n e z . Z e r o v n i k O f m f . u n i - 1 j . s i
F= Z H A N G
Xiamen Universit y fj zhangOjingxian.xmu.edu.cn
M. ZHENG
Lexis-Nexis Maolin.ZhengOlexis-nexis.com
Foreword
The DIMAC S Worksho p o n Discret e Mathematica l Chemistr y wa s hel d o n March 23-25,1998 at Rutger s University . W e would like to express our appreciatio n to Pierr e Hansen , Patric k Fowler , an d Maoli n Zhen g fo r thei r effort s t o organiz e and pla n thi s successfu l Workshop .
The ai m o f the Worksho p was to brin g together chemist s working in the math -ematical chemistr y field; mathematician s an d Compute r scientist s workin g i n tha t field; mathematician s an d Compute r scientist s wh o d o no t ye t wor k o n chemica l problems bu t whos e researc h topi c and/o r recen t result s hol d muc h potentia l fo r solving problems i n chemistry ; an d chemists , mathematician s an d Compute r scien -tists workin g i n th e chemica l industry . Th e Worksho p participant s discusse d the -oretical problem s o f chemistr y expresse d b y discret e mathematics ; chemica l grap h algorithms; coding theory applie d t o chemistry ; application s o f discrete mathemat -ics i n th e chemica l industry ; ope n problem s an d direction s fo r futur e researc h i n discrete mathematical chemistry ; and Software for discrete mathematical chemistry .
DIMACS gratefull y acknowledge s th e generou s suppor t tha t make s thes e pro -grams possible. Th e National Science Foundation, through it s Science and Technol -ogy Centers program , the Ne w Jersey Commissio n o n Scienc e and Technology , an d DIMACS's partner s a t Rutgers , Princeton , AT& T Labs-Research , Bel l Labs , NE C Research Institute, an d Telcordia Technologies generously supported thi s Workshop.
Fred S . Robert s Director
Robert Sedgewic k Co-Director fo r Princeto n
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Preface
It ca n b e argue d tha t chemistry , o f al l th e sciences , ha s th e stronges t lin k wit h discret e mathematics an d th e mos t t o gai n fro m close r contac t wit h it . Ther e ar e natura l mapping s a t many level s fro m th e abstrac t object s o f mathematica l theor y t o th e material s an d molecule s in th e tes t tube . I n th e earl y day s o f graph theor y (itsel f a term derive d fro m chemistry) , iso -mer ism supplie d th e motivatio n fo r th e developmen t o f enumeration techniques , an d chemist s have bee n workin g eve r sinc e o n problem s tha t deman d discret e mathematica l formulation . As quantu m mechanic s bega n t o b e applie d i n chemistry , grap h theor y gav e simpl e picture s of electroni c structur e an d grou p theor y becam e th e basi c languag e o f spectroscopy . Wit h known Compound s numbere d i n millions , an d th e ris e o f combinatoria l chemistry , syntheti c chemists loo k to mathematic s t o suppl y complet e scheme s o f nomenclature an d flexible codin g to handl e reactio n System s an d structure-activit y relationship s involvin g thousand s o f com -ponents. Recently , mathematician s hav e gaine d somethin g i n retur n fro m chemistry , i n th e shape o f th e fullerenes , whic h gav e a fillip t o investigation s o n polyhedra , graphs , symmetr y and optimisatio n theory , i n additio n t o thei r hug e impac t i n chemistry , physic s an d material s science. Man y o f th e paper s i n thi s volum e reflec t th e combine d mathematica l an d physica l int er est o f thes e ne w molecules .
Interest i n th e interfac e betwee n chemistr y an d discret e mathematic s i s no w perhap s greater tha n eve r before , an d judg e fro m th e numbe r o f meetings , ne w Journals an d researc h collaborations, ha s a health y future . Th e presen t volum e i s a recor d o f th e firs t DIMAC S meeting on 'Discret e Mathematica l Chemistry ' hel d a t Rutger s Universit y i n Marc h 1998 . Th e meeting wa s mad e possibl e b y financial suppor t fro m DIMACS , GERA D (Montreal) , Ecol e des Haute s Etude s Commerciale s (Montreal ) an d th e E U TM R contrac t FMRX-CT97-012 6 on Usabl e Pulleren e Derivatives , fo r whic h the organiser s ar e profoundly grateful . 5 9 delegate s attended. Th e contribute d peer-reviewe d paper s amplif y th e lectur e presentation s an d reflec t the breadt h o f curren t work , fro m th e Benzenoi d Cla r proble m t o th e Wulff-shap e o f spher e packings. W e thank th e referee s fo r thei r carefu l analysi s o f al l paper s i n thi s volume . W e ar e also gratefu l t o GERAD' s secretaria l tea m fo r hel p i n processing paper s an d gettin g the m int o final form .
Our ai m i n convenin g th e meetin g wa s to highligh t th e räng e o f opportunitie s fo r fruitfu l and informe d collaboratio n acros s th e subjec t boundary , an d t o sho w tha t 'real ' chemistr y and 'real ' mathematic s hav e somethin g t o sa y t o eac h other . Completio n o f thi s volum e o f interdisciplinary paper s i s a n encouragin g start , bu t w e hop e tha t th e man y collaboration s initiated i n th e DIMAC S traditio n o f livel y discussio n before , durin g an d afte r th e lectur e sessions wil l continu e i n th e year s t o come .
In th e wee k befor e th e Conferenc e w e wer e shocke d t o hea r o f the sudde n an d prematur e passing o f Dr . Mitsutak a Pujita , a n invite d Speake r an d a frien d o f many o f th e delgates . Th e proceedings volum e i s dedicate d t o hi s memory . Professo r Osaw a an d Dr . Yoshid a agree d t o provide a fitting tribut e t o hi m i n th e for m o f a not e o n thei r colleague' s contribution s t o fullerene an d nanotub e science , whic h i s printed a t th e outse t o f thi s volume .
Pierre Hanse n (Montreal) , Patric k Fowle r (Exeter) , Maoli n Zhen g (Dayton ) September, 1999 .
xvii
Professor Mitsutak a Fujit a
Mitsutaka Fujita , 195 9 - 199 8
It i s our sa d tas k t o repor t th e sudden passin g o f Professor M . Fujita fro m a sub-arachnoi d haemorrhage i n Tsukuba Medica l Cente r o n March 18 , 1998, at th e early ag e of 38. I t emerge d later tha t h e ha d suffere d fro m chroni c hig h bloo d pressure , bu t thi s was known t o fe w a s thi s active an d cheerfu l ma n wa s no t a perso n t o complai n abou t hi s healt h problems . Hi s deat h occurred onl y a few day s before th e start o f the DIMACS Conferenc e o n Discrete Mathematics , at whic h h e wa s t o b e a n invite d Speaker . W e wish t o fil l hi s plac e i n th e Proceeding s volum e with thi s brie f recor d o f hi s shor t bu t brillian t scientifi c career .
Mitsutaka Fujit a wa s educate d i n Kyot o Universit y a s a physicist . Afte r obtainin g hi s Dr. Sei . degre e b y a thesi s o n theoretica l physic s i n 1986 , he wo n a n ope n competitio n fo r a n assistant positio n i n th e Departmen t o f Materia l Science , Universit y o f Tsukuba . H e quickl y rose t o lecture r i n 1989 , an d t o assistan t professo r i n 1995 . Hi s earl y researc h interest s wer e directed t o th e electroni c state s o f magneti c material s includin g superconduetor s [1-25] . Hi s interest soo n turned to the emerging field of fullerene scienc e when he joined the noted researc h group o f physic s professo r Mildre d Dresselhau s a t th e Massachusett s Institut e o f Technolog y during 1991-199 2 [26] . Togethe r wit h M . an d G . Dresselhau s an d R . Saito , h e wrot e a n earl y paper o n th e applicatio n o f honeycom b ne t diagram s t o th e analysi s o f topologica l propertie s of fullerene s [27] . Clearl y a t MI T h e was i n th e righ t plac e a t th e righ t tim e t o partieipat e i n the theoretica l analysi s o f the once-in-a-lifetim e discover y o f the ne w forms o f carbon [28 , 29] . Furthermore, h e coul d se e ho w t o appl y th e powerfu l techniqu e o f 2 D projeetio n t o correlat e electronic state s an d 3 D topolog y o f carbon networks .
By eoineidence , w e ha d bee n workin g independentl y o n a ne t algorith m fo r automati c generation an d drawin g o f fullerene strueture s [M . Yoshida, E . Osawa , Bull . Chem . Soc . Jpn . 1995, 68 , 2073] , and wer e startin g t o appl y th e algorith m t o struetur e enumeration , reactivit y problems, and growt h mechanis m o f fullerenes whe n Dr . Fujit a returne d fro m th e U S [30-34] . Henceforth w e worke d closel y together . Thi s tim e i t wa s ou r goo d fortun e t o mee t th e righ t man a t th e righ t time . Th e lis t o f ou r Join t publication s include s enumeratio n o f fulleren e isomers, drawin g ne t diagram s o f fullerene s containin g heptagona l an d octagona l rings , an d extension o f the coneep t o f the soliton t o fullerenes (i n the form o f the phason ) [35-37 , 39-40] . The las t mentione d wa s Dr . Fujita' s ow n inventio n [39 ] an d a t firs t a s chemist s w e hesitate d to propos e a ter m tha t sounde d lik e a ne w elementar y particle , bu t th e phaso n lin e prove d t o be a nove l measur e fo r estimatin g th e relativ e stabilitie s fo r fulleren e isomers . It s theoretica l significance wa s analyze d an d extende d i n late r wor k [43] . Ou r Join t wor k prompte d hi m t o pursue ne w modei s fo r correlatin g interestin g molecula r orbita l propertie s wit h th e shap e an d other topologica l characteristic s o f large r electroni c Systems . Mos t recentl y h e wa s workin g on th e descriptio n o f edge - an d bulk-localize d state s i n variousl y shape d microscopi c piece s o f graphite whic h h e referre d t o 'nano-graphites ' [41-42 , 44-50] .
Nano-graphite researc h wa s developing int o a n excitin g are a o f carbon physic s unde r Pro -fessor Fujita' s leadershi p an d hi s idea s wil l continu e t o influenc e th e field . W e greatl y regre t the los s o f a goo d frien d an d colleagu e wh o impresse d an d stimulate d hi s man y collaborator s and discussio n partner s i n differen t diseipline s an d department s al l aroun d th e worl d wit h hi s inexhaustible curiosity , sens e o f humour an d enthusias m fo r th e 'shap e an d fantasy ' o f carbo n materials [IV- 6]. H e i s survive d b y hi s wif e Naok o an d tw o smal l daughter s o f 2 and 8 year s old, hi s parent s an d a brother .
xix
X X EIJI OSAWA AND MITSUHO YOSHIDA
We than k th e Conferenc e Organizer s fo r arrangin g fo r thi s tribut e t o appea r i n th e Pro -ceedings.
Complete Publicatio n Lis t o f Professo r Mitsutak a Fujit a
I. Origina l Papers .
1. "Theor y o f Magneti c Polarizabl e Superconductor s II" , M . Fujita , K . Machid a an d T . Matsubara, Journal of Low Temperature Physics, 1984 , Vol . 54 , pp. 535-546 .
2. "Solito n Lattic e Structur e o f Incommensurat e Spin-Density-Waves : Applicatio n t o C r and Cr-ric h Cr-M n an d Cr- V Alloys" , K . Machid a an d M . Fujita , Physical Review B, 1984, Vol . 30 , pp . 5284-5299 .
3. "Spin-Peierl s Transitio n i n Magneti c Fields : Thermodynami c Propertie s o f a Solito n Lattice State" , M . Fujit a an d K . Machida , Journal of the Physical Society of Japan, 1984, Vol . 53 , pp. 4395-4404 .
4. "Charg e Densit y Wave s under Magneti c Fields" , M . Fujita , K . Machid a an d H . Nakan -ishi, Journal of the Physical Society of Japan, 1985 , Vol . 54 , pp. 3820-3832 .
5. "Electron s o n One-Dimensiona l Quasi-Lattices" , M . Fujita an d K.Machida , Solid State Communications, 1986 , Vol . 59 , pp. 61-65 .
6. "Phonon s i n One-Dimensiona l Quasi-Lattices" , K . Machid a an d M . Fujita , Journal of the Physical Society of Japan, 1986 , Vol . 55 , pp. 1799-1801 .
7. "Quantu m Energ y Spectr a and One-Dimensiona l Quasi-Periodi c Systems" , K. Machid a and M . Fujita , Physical Review B, 1986 , Vol . 34 , pp . 7367-7370 .
8. "Electron s o n One-Dimensiona l Quasi-Periodi c Lattices" , M . Fujit a an d K . Machida , Synthetic Metals, 1987 , Vol . 19 , pp. 39-44 .
9. "Spectra l Propertie s o f One-Dimensiona l Quasi-Crystallin e an d Incommensurat e Sys -tems", M . Fujit a an d K . Machida , Journal of the Physical Society of Japan, 1987 , Vol . 56, pp . 1470-1477 .
10. "Spi n Densit y Wave s i n C r an d Cr-ric h Cr-M n an d Cr- V Alloys" , M . Fujit a an d K . Machida, Journal of Magnetism and Magnetic Materials, 1987 , Vol . 70 , pp. 442-444 .
11. "Solito n Lattic e Structur e i n th e Spin-Peierl s Systems" , M . Fujita , K . Machida , K . H . Korving, H . B . Bro m an d L.J . d e Jongh , Japanese Journal of Applied Physics, 1987 , Vol. 26 , pp. 591-592 .
12. "Th e Intermediat e Stat e o f th e Spin-Peierl s Syste m TTF-AuBDT : A Magneti c an d Specific Hea t Study" , K.H . Korving , G.J . Kramer , R.A . Steeman , H.B . Brom , L.J . d e Jongh, M . Fujit a an d K . Machida , Physica, 1987 , Vol . 145B , pp . 299-310 .
13. "Magneti c Structur e i n a Solito n Lattic e Stat e o f a Spin-Peierl s Syste m unde r Applie d Fields", M . Fujit a an d K . Machida , Journal of Physics C: Solid State Physics, 1988 , Vol. 21 , pp. 5813-5823 .
14. "Magneti c Structur e i n Spin-Peierl s Systems" , M . Fujit a an d K . Machida , Journal de Physique, 1988 , Vol . C8 , pp . 1405-1406 .
15. "Charg e Densit y Wav e with Imperfec t Nestin g an d Superconductivit y I" , M . Ichimura , M. Fujit a an d K . Nakao , Physical Review B, 1990 , Vol . 41 , pp. 6387-6393 .
16. "Solito n Lattic e Modulatio n o f Incommensurat e Spi n Densit y Wav e i n Tw o Dimen -sional Hubbar d Model : A Mean Fiel d Study" , M . Kato, K . Machida , H . Nakanishi an d M. Fujita , Journal of the Physical Society of Japan, 1990 , Vol . 59 , pp. 1047-1058 .
17. " A Nove l Magneti c Structur e o f Vorte x Lattic e i n Adsorbe d ^ e Films" , K . Machid a and M . Fujita , Physical Review B, 1990 , Vol . 42 , pp . 2673-267 6 (Rapi d Communica -tion).
18. "Magneti c Structur e o f Vorte x Lattic e Stat e i n th e Adsorbe d Secon d Laye r o f ^ e Films", M . Fujit a an d K . Machida , Physica, 1990 , Vol . 165-166 , pp . 711-712 .
19. "Effecto f Charg e Density Wave on SuperconductingCritical Temperature" , M.Ichimura , M. Fujit a an d K . Nakao , Physica, 1990 , Vol . 165-166 , pp . 1035-1036 .
MITSUTAKA FUJITA , 195 9 - 199 8 xx i
20. "Charg e Density Wave with Imperfect Nestin g and Superconductivity II" , M. Ichimura , M. Pujit a an d K . Nakao , Physical Review B, 1991 , Vol . 43 , pp. 175-180 .
21. "Helica l State s vs . Solito n an d Vorte x Lattice State s i n the Two-dimensiona l Hubbar d Model", M . Pujita , M . Ichimur a an d K . Nakao , Journal of the Physical Society of Japan, 1991 , Vol . 60 , pp . 2831-2834 .
22. "Non-colinea r Spi n Density Wave in a Two-dimensional Hubbar d Model" , M . Ichimura , M. Pujit a an d K . Nakao , Physica C, 1991 , Vol . 185-189 , pp . 1665-1666 .
23. "Spi n Densit y Wav e State s i n Two-dimensiona l Hubbar d Model" , M . Ichimura , M . Fujita an d K . Nakao , Journal of the Physical Society of Japan, 1992 , Vol . 61 , pp . 2027-2039.
24. "Triple- Q Vorte x Lattic e Magneti c Structure s o f Itineran t System s o n a Triangulä r Lattice", M . Fujita , T . Nakanish i an d K . Machida , Physical Review B, 1992 , Vol . 45 , pp. 2190-2195 .
25. "Field-Induce d Instabilit y o f Dime r Structure s nea r Single-Layere d Step s o n Si(001 ) Surfaces", T . Miyazak i an d M . Pujita , Journal of Physics: Condensed Matter, 1992 , Vol. 4 , pp . 6539-6548 .
26. "Electroni c Structur e of Chiral Graphen e Tubules" , R. Saito , M. Pujita, G . Dresselhau s and M.S . Dresselhaus , Applied Physics Letters, 1992 , Vol . 60 , pp . 2204-2206 .
27. "Formatio n o f Genera l Fullerene s b y Thei r Projectio n o n a Honeycom b Lattice" , M . Pujita, R . Saito , G . Dresselhau s an d M.S . Dresselhaus , Physical Review B, 1992 , Vol . 45, pp . 13834-1383 6 (Rapi d Communication) .
28. "Electroni c Structur e o f Graphen e Tubule s Base d o n CÖO" , R - Saito , M . Fujita , G . Dresselhaus an d M.S . Dresselhaus , Physical Review B, 1992 , Vol . 46 , pp . 1804-1811 .
29. "Electroni c Structur e an d Growt h Mechanis m o f Carbon Tubules" , R . Saito , M. Fujita , G. Dresselhau s an d M.S . Dresselhaus , Materials Science and Engineering, 1993 , Vol . B19, pp . 185-191 .
30. "Dimerizatio n an d Energy-Leve l Structure s i n Fülleren e Tubule s Investigate d wit h a n Electron-Phonon Model" , K . Harigay a an d M . Fujita , Synthetic Metals, 1993 , Vol . 55-57, pp . 3196-3201 .
31. "Dimerizatio n Structure s o n th e Metalli c an d Semiconductin g Fulleren e Tubule s wit h Half-filled Electrons" , K . Harigay a an d M . Pujita , Physical Review B, 1993 , Vol . 47 , pp. 16563-16569 .
32. "Geometrica l Understandin g o f Pullerene Structure s an d Electroni c States" , M . Pujita , Fullerene Science and Technology, 1993, Vol . 1 , pp. 365-377 .
33. "Ab-initi o Molecula r Orbita l Calculatio n fo r C7 0 and Seve n Isomers of Cso", K. Nakao , N. Kurit a an d M . Fujita , Physical Review B, 1994 , Vol . 49 , pp . 11415-11420 .
34. "Stabl e Structure s an d Electroni c Propertie s o f C7 0 an d Seve n Isomer s o f Cso" , M . Fujita, N . Kurit a an d K . Nakao , Synthetic Metals, 1995 , Vol . 70 , pp . 1509-1510 .
35. "Morpholog y an d Electroni c Structur e o f Graphiti c Sponges" , M . Fujita , M . Yoshida , T. Umed a an d E . Osawa , Synthetic Metals, 1995 , Vol . 70 , pp . 1897-1898 .
36. "Morpholog y o f Ne w Fulleren e Familie s wit h Negativ e Curvature" , M . Pujita , M . Yoshida an d E . Osawa , Fullerene Science and Technology, 1995 , Vol . 3 , pp. 93-105 .
37. "Polymorphis m o f Carbon Forms : Polyhedra l Morpholog y an d Electroni c Structures" , M. Pujita , T . Umed a an d M . Yoshida , Physical Reveiw B, 1995 , Vol . 51 , pp. 13778 -13780.
38. "Rol e o f Hydrogen i n C and Si(001 ) Homoepitaxy" , T . Ogitsu , T . Miyazaki , M . Fujit a and M . Okazaki , Phys. Rev. LetL, 1995 , Vol . 75 , pp. 4226-4229 .
39. "Phaso n Line : A New Criterion fo r th e Stabilit y o f Fullerenes", M . Yoshida, M . Pujita , Hitoshi Got o an d E . Osawa , Electron J. Theor. Chem., 1996 , Vol . 1 , pp. 151-162 .
40. "Polymorphis m o f Extende d Fulleren e Networks : Geometrica l Parameter s an d Elec -tronic Structures" , M . Fujita , M . Yoshida an d K . Nakada , Fullerene Science and Tech-nology, 1996 , Vol . 4 , pp . 565-582 .
XXII EIJI OSAW A AND MITSUH O YOSHID A
41. "Peculia r Localize d Stat e a t Zigza g Graphit e Edge" , M . Fujita , K . Wakabayashi , K . Nakada an d K. Kusakabe , Journal of Physical Society of Japan, 1996 , Vol. 65 , pp. 1920-1923.
42. "Edg e Stat e i n Graphen e Ribbons : Nanomete r Siz e Effec t an d Edg e Shap e Depen -dence", K . Nakada , M . Fujita , G . Dresselhau s an d M.S. Dresselhaus, Phys. Rev. B, 1996, Vol . 54, pp. 17954-17963 .
43. "Leapfrog , Fries , Cla r an d Phason-line-free FuUerenes" , P.W . Fowler, M . Fujit a an d M. Yoshida , J. Chem. Soc, Faraday Trans., 1996 , Vol. 92, pp. 3673-3675 .
44. "Lattic e Distortio n i n Nanographite Ribbons" , M. Fujita, M . Igami an d K. Nakada, J. Phys. Soc. Jpn., 1997 , Vol. 66, pp. 1864-1867 .
45. "Magnetis m o f Nanometer-Scal e Graphit e wit h Edg e o r Topologica l Defects" , K . Kusakabe, K . Wakabayashi , M . Igami, K . Nakada an d M. Fujita, Molecular Crystals and Liquid Crystals, 1997 , Vol. 305, pp. 445-454 .
46. "Non-bondin g Orbital s in graphite, carbon tubules , toroids and fullerenes", M . Yoshida, M. Fujita , P . W. Fowle r an d E. C. Kirby , J. Chem. Soc. Faraday Trans, 1997 , Vol . 93, pp . 1037-43 .
47. "Phono n Dispersio n o f Nano-graphite Ribbons" , M . Igami, M . Fujita an d S. Mizuno , Appl. Surf. Sei., 1998 , Vol. 130-132, pp . 870-875 .
48. "Spi n Wav e Mod e o f Edge-Localize d Magneti c State s i n Nanographit e Zigza g Rib -bons", K . Wakabayashi, M . Sigrist an d M. Fujita, J. Phys. Soc. Jpn., 1998 , Vol. 67, pp. 2089-2093 .
49. "Magneti c Field Effect o n Graphite Ribbons", K. Wakabayashi, M. Fujita, K . Kusakabe and H . Ajiki, J. Mag. Mat., 1998 , Vol. 177-181, pp . 1484-1485 .
50. "Electron-Phono n an d Electron-Electro n Interaction s i n Nanographit e Ribbons" , M . Fujita, M . Igami , K . Wakabayash i an d K . Nakada , Molecular Crystals and Liquid Crystals, 1998 , in press .
51. "Localize d 7 r Electronic Edg e Stat e i n Nanographite", EK . Nakada, M . Igami an d M. Fujita, J. Phys. Soc. Jpn., 1998 , in press.
II. Conferenc e Proceedings .
1. "Electroni c Propertie s o f Carbon Fibe r Base d on Ceo", R- Saito, M. Fujita, G . Dressel-haus an d M.S. Dresselhaus , i n Electrical, Optical and Magnetic Properties of Organic Solid State Materials, MRS Symposia Proceedings, Boston, 1992 , Vol. 247 , pp. 333-336.
2. "Polyhedr a an d Morphology o f Genera l Fullerene" , M . Fujita , i n Advanced Materials '93, I/B: Magnetic, Fullerene, Dielectric, Ferroelectric, Diamond and Related Materi-als, edite d b y M. Homma et al., Trans. Mat. Res. Soc. Jpn., 1994 , Vol. 14B , pp . 1157-1160.
3. "Stabilit y o f Boron an d Nitrogen Substitute d Buckminsterfullerene" , D . Inomata , N . Kurita, M . Fujita , S . Suzuk i an d K. Nakao , Advanced Materials '93, I/B: Magnetic, Fullerene, Dielectric, Ferroelectric, Diamond and Related Materials, edite d b y M . Homma et al., Trans. Mat. Res. Soc. Jpn., 1994 , Vol. 14B, pp. 1231-1234 .
4. "Ab-initi o Study of Hydrogenated (lOO)Surface s of Diamond and Silicon", T. Ogitsu, T. Miyazaki, M. Fujita an d M. Okazaki, in Advanced Materials '93, 111/A: Computaiions, Glassy Materials, Microgravity and Non-Destructive Testing, edite d b y T. Masumot o et al, Trans. Mat. Res. Soc. Jpn., 1994 , Vol. 16A, pp. 263-266 .
5. "Graphiti c Sponges : Polymorphi e Form s an d Electroni c Structures" , M . Fujita , T . Umeda, M . Yoshida an d E. Osawa, i n Proc. 22 nd International Conf. On the Physics of Semiconductors, Vancouver 1994, edited b y D.J. Lockwood, (Worl d Scientific , Sin-gapore, 1994) , pp . 2069-2072 .
6. "Phaso n Line s in Higher Fullerenes" , M. Fujita, M . Yoshida, E. Osawa and K. Harigaya, in Proc. 2!F ld International Conf. Phys. Semiconductors, Vancouver 1994, edited by D.J. Lockwood , (Worl d Scientific , Singapore , 1994) , pp . 2077-2080 .
MITSUTAKA FUJITA , 195 9 - 199 8 xxii i
7. "Ab-initi o Stud y of the Elementary Proces s o f Epitaxial Diamon d Growth" , T . Ogitsu , T. Miyazaki , M. Fujita and M. Okazaki, in Proc. 22 nd International Conf. Phys. Semi-conductors, Vancouver 199J^, edite d b y D.J . Lockwood , (Worl d Scientific , Singapore , 1994), pp . 537-540 .
8. "Electroni c State s an d Phaso n Line s i n Highe r Pullerenes" , M . Yoshida , M . Fujita , and E . Osawa , Synthetic Metals, 1995 , Vol . 70 , pp . 1487-1488 . (Syntheti c Metals , Proc. o f the International Conf . o n Science and Technology o f Synthetic Metals , Seoul , 1994).
9. "Electroni c State s o f Graphitic Heterocompound s o f Carbon, Boro n an d Nitrogen", S . Mizuno, M . Fujit a an d K . Nakao , Synthetic Metals, 1995 , Vol . 71 , pp. 1869-1870 . (Proc. o f th e Internationa l Conf . o n Scienc e an d Technolog y o f Syntheti c Metals , Seoul, 24-2 9 July , 1994. )
10. "Localize d Electroni c State s on Graphite Edge" , K. Nakada, M. Fujita, K . Wakabayashi and K . Kusakabe , Czech Journal of Physics, 1996 , Vol . 46 , pp. 2429-243 0 (Proc . o f 21st Internationa l Conf . o f Low Temperature Physics , Prague , Aug . 8-14 , 1996) .
11. "Magneti c Structur e o f Graphit e Ribbon" , K . Wakabayashi , M . Fujita , K . Kusakab e and K . Nakada , Czech Journal of Physics, 1996 , Vol . 46 , pp . 1865-186 6 (Proc . o f 21st Internationa l Conf . o f Low Temperature Physics , Prague , Aug . 8-14 , 1996) .
12. "Effec t o f Topologica l Defect s i n Graphite" , M . Igami , K . Nakada , M . Fujit a an d K . Kusakabe, Czech Journal of Physics, 1996 , Vol . 46 , pp . 2715-271 6 (Proc . o f 21s t International Conf . o f Low Temperature Physics , Prague , Aug . 8-14 , 1996) .
13. "Electroni c an d Magneti c Structur e o f Micro-Graphite" , K . Wakabayashi , K . Nakada , M. Fujit a an d K . Kusakabe , Proceedings of J-MRS, 1996 , Vol. 20 , p. 490.
III. Boo k Chapters .
1. "Textur e o f Spi n Densit y Wave s fo r Variou s Electro n Filling s o n Two-dimensiona l Systems", M . Fujita , M . Ichimura, K . Nakao an d K. Machida , i n Electronic Properties and Mechanisms of High TC Superconductors, edite d b y T. Oguchi , K . Kadowaki and T.Sasaki (Elsevier , Amsterdam , 1992) , pp . 261-265 .
2. "Theoretica l Stud y o f Bond Exchang e Mechanis m durin g CV D Growth o f Diamond" , T. Ogitsu , T . Miyazaki , M . Fujit a an d M . Okazaki , i n Advances in New Diamond Science and Technology, edite d b y S. Saito e t al . (MYU , Tokyo, 1994) , pp . 473-476 .
3. "Spi n Densit y Waves in the Itinerant-Electron System s on a Two-dimensional Lattice" , M. Ichimura , M . Fujit a an d K . Nakao , i n Elementary Excitations in Solids, edite d b y J. L . Birman, C . Sebenn e an d R. F . Walli s (Elsevier , Amsterdam , 1992) , pp . 51-79 .
IV. Revie w Article s (i n Japanes e apar t fro m i te m 6) .
1. "Energ y Ga p in Incommensurat e Systems" , K . Machid a an d M. Fujita , Kotai Butsuri (Solids State Physics), 1986 , Vol. 21 , pp. 315-325 .
2. "Ho w t o Understan d th e Geometrica l Structur e o f Genera l Fullerenes" , M . Fujita , Kotai Butsuri (Solids State Physics), 1993 , Vol. 28 , pp. 199-205 .
3. "Geometrica l Stud y fo r Fulleren e Structure s an d Construction o f New Carbo n Forms" , M. Fujita , M . Yoshida an d E. Osawa , Tanso (Carbon), 1994 , Vol. 162 , pp. 100-109 .
4. "Geometrie s o f Fulleren e Familie s an d Polyhedra" , M . Fujita , M . Yoshida an d E . Os-awa, HyperSpace, 1994 , Vol. 3 , pp. 25-35 .
5. "A n A b Initi o Stud y o f th e Elementar y Proces s o f Hydrogen-Mediate d Diamon d Growth", T . Ogitsu , M . Fujita , T . Miyazak i an d M . Okazaki , Hyomen Kagaku (J. Surf. Sei. Soc. Jpn.), 1994 , Vol. 15 , pp. 604-609 .
6. "Shap e and Fantasy of Fullerenes", E. Osawa, M. Yoshida and M. Fujita, MRS Bulletin, 1994, Vol . 19 , No.l l, pp . 33-36 .
7. "Polymorphis m o f Fullerene Networks", M. Fujita an d M. Yoshida, Kotai Butsuri (Solid State Physics), 1995 , Vol. 30 , pp. 567-574 .
XXIV EIJI OSAW A AND MITSUH O YOSHID A
8. "Polymorphis m o f Fullerene Networ k an d the Electronic States" , M . Fujita an d M . Yoshida, Butsuri (Physics), 1995 , Vol. 50, 945-952.
9. "Surfac e Electroni c State s an d Phason Lin e o f Higher Fullerenes" , M . Yoshida, M. Fujita an d E. Osawa, Hyoumen Kagaku (J. Surf. Sei. Soc. Jpn.)y 1996 , Vol. 17 , No . 2, pp. 62-67 .
10. "Electroni c State s o f Fullerene Network s wit h Edges" , K . Nakada, M . Fujita an d H . Hosoya, Fullerene Quarterly, 1996 , Vol. 4, No. 2, pp. 101-111.
11. "Microscal e Graphit e Fragmen t - Effec t o f Edge o n TT Electroni c States" , K . Nakad a and M . Fujita, Hyoumen (Surface), 1996 , Vol. 34, No. 4, pp. 237-244 .
12. "Electroni c Propertie s o f Nanographites - Nanomete r Effect s i n the 7r Electronic Sys -tem wit h Edges" , M . Fujita, K . Wakabayashi, M . Igami, K. Nakada an d K. Kusakabe , Kotai Butsuri (Solid State Physics), 1997 , Vol. 32, pp. 179-188 .
13. "Defect s an d Edges in Nanographites - Nanomete r Effect s i n the 7r Electronic System" , M. Fujita , M . Igami, K. Nakada, K. Wakabayashi an d K. Kusakabe, Hyoumen Kagaku (J. Surf. Sei. Soc. Jpn.), 1998 , Vol. 19 , pp. 35-42 .
by
Eiji Osaw a DEPARTMENT O F KNOWLEDGE-BASED INFORMATIO N ENGINEERING , TOYOHASH I UNIVERSIT Y
OF TECHNOLOGY , TOYOHASHI , AICH I 441-858 0
E-mail address: osawaOcochem.tutkie.tut.ac.j p
and
Mitsuho Yoshid a EXPLORATORY CHEMISTR Y RESEARC H LABORATORIES , SANKY O C O . , LTD., 2-58 ,
HIROMACHT, 1-CHOME , SHINAGAWA-KU , TOKY O 140-8710 , JAPA N
E-mail address: [email protected] p
