Lecture 1. Model Build-up 1

Outline of today’s lecture

• Decide on the lab examples...• Organize the lab… (pairing, rules, etc.)• Review some articles…• Learn about crystals…• Import several crystals using Materials Studio…• Search ICSD if necessary…• Build CNT using Materials Studio…• Move to Room #310 & Do It Yourself!

Lab example: E-mail responses

• 임의로 정해주셨던 Al2O3, C60, HfO2 등등은 저의 연구와 너무 잘 들어맞는 내용…

• 관심분야는 Si Quantum wire 입니다 . SiO2 나 Si 쪽의 예를 들어주시면 감사…

• 제가 하고 있는 연구는 ReRAM (Resistance chagne Random Access Memory)… Pt/Nb:STO (Perovskyte) 계면에서  Schottky barrier 의 변화에 의해 On 과  Off state 를 만든다는 Modeling 에 대해 연구하고 있습니다 . 

• 관심있는 분야는 Silicon 과 HfO2 와 같은 고유전율의 절연막이 접촉했을 때 발생하는 interfacial defect 나 charge trap 등의 reliability 분야와 , poly gate 가 아닌 금속전극을 사용하면서 고유전율 절연막과의 계면에서 발생하는 oxygen vacancy와 이를 제거할 수 있는 annealing 방법 등을 연구하는 metal gate 분야입니다… MOSCAP 구조의 형태로 Si – HfO2 – metal gate (TaN, Ru…) 접촉 시 발생하는 분자간 interaction 이나 그로 인해 발생하는 defect 등에 대해 다뤄주시면 감사…

• 저는 1D Mg2Ni alloy 를 template 를 방법을 이용해 50 nm 수준의 rod, tube를 만들어 수소저장체로서 성능향상을 관찰할 계획입니다 . CNT 에 대한 접근도 괜찮을 것 같습니다 . 수소저장물질의 지지체로 활용하는 쪽도 시도하는 중이기 때문입니다 . 

Consensus on lab examples

• Metal [Si, Pt, Ru, Au]

• Metal alloy [Mg2Ni (and Pt3M)]

• Oxide [SiO2, HfO2, Al2O3 (and ZnO)]

• Perovskite [SrTiO3]

• Nitride [TaN (and SiN)]

• CNT & C60

• Organic: Polymer or Self-assembled monolayer [thiol, …]

& their surfaces, interfaces, composites, defects, rods, tubes, …

Client PC’s in MMMSE Rm 310 (1-6: from right to left)

• mmmse-cl-1: Choi,HJ + Sung,DJ

• mmmse-cl-2: Lee,JM + Jung,SJ

• mmmse-cl-3: Kim,KS + Kim,TS

• mmmse-cl-4: Kim,MS + Lee,CB

• mmmse-cl-5: Yoo,HN + Nam,SH

• mmmse-cl-6: Nam,SY + Yoo,SK

• No food/drink, No program installation w/o permission,No game, No irrelevant web-surfing/e-mail in Room 310

• Each lab report due the next class

Lab Pairing (tentative) and Rule

Crystal (Periodic Structure w Translational Symmetry)

1

m3m

4/mmm

mmm

6/mmm 3m

2/m

Au, Ag, Pt, Cu, Ni, Pd, etc.

Fe, V, K, Bi, etc.

Ru, Be, La, etc.

Im3m

Fm3m

P63/mmc

Crystal Structure

Crystal Structure

Reference:

• B.D.Cullity & S.R.Stock, Elements of X-ray Diffraction (3rd) (Prentice Hall, 2001)

(Nicely summarized in the reading materials)

ICSD: Inorganic Crystal

Structure Database

• Coordinates: Cartesian / Fractional / Internal

Geometry or Nuclear Coordinates {RA}

• Fractional coordinates (in crystals) {xA/a, yA/b, zA/c}

• Cartesian coordinates {xA, yA, zA}

• Z-matrix (internal coordinates) {rA, A, A}

1 'x, x-y, -z+1/3' 2 '-x+y, y, -z' 3 '-y, -x, -z+2/3' 4 '-x, -x+y, -z+1/3' 5 'x-y, -y, -z' 6 'y, x, -z+2/3' 7 'x-y, x, z+1/3' 8 'y, -x+y, z+2/3' 9 '-x, -y, z' 10 '-x+y, -x, z+1/3' 11 '-y, x-y, z+2/3' 12 'x, y, z'loop__atom_type_symbol_atom_type_oxidation_numberMg0+ 0.Ni0+ 0. loop__atom_site_label_atom_site_type_symbol_atom_site_symmetry_multiplicity_atom_site_Wyckoff_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_B_iso_or_equiv_atom_site_occupancyMg1 Mg0+ 6 f 0.5 0 0.1158(2) 0.0 1.Mg2 Mg0+ 6 i 0.1626(6) 0.3252 0 0.0 1.Ni1 Ni0+ 3 b 0 0 0.5 0.0 1.Ni2 Ni0+ 3 d 0.5 0 0.5 0.0 1.loop__atom_site_aniso_label_atom_site_aniso_type_symbol_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_12_atom_site_aniso_U_13_atom_site_aniso_U_23Mg1 Mg0+ 0.69(5) 0.69(5) 0.69(5) 0 0 0Mg2 Mg0+ 0.53(5) 0.53(5) 0.53(5) 0 0 0Ni1 Ni0+ 0.73(4) 0.73(4) 0.73(4) 0 0 0Ni2 Ni0+ 0.82(4) 0.82(4) 0.82(4) 0 0 0#End of data_104839-ICSD

################################################################################ Noreus, D.Werner, P.-E. (1982)# Acta Chemica Scandinavica, Series A: (28,1974-) 36, 847-851# Structural studies of hexagonal Mg2 Ni Hx# # CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html###############################################################################

data_104839-ICSD_database_code_ICSD 104839_audit_creation_date 2004-10-01_chemical_name_systematic'Magnesium nickel (2/1)'_chemical_formula_structural 'Mg2 Ni'_chemical_formula_sum 'Mg2 Ni1'_publ_section_title 'Mg2 Ni1'loop__citation_id_citation_journal_abbrev_citation_year_citation_journal_volume_citation_page_first_citation_page_last_citation_journal_id_ASTMprimary 'Acta Chemica Scandinavica, Series A: (28' 1982 36 847 851 ACAPCTloop__publ_author_nameNoreus, D.Werner, P.-E._cell_length_a 5.2107(2)_cell_length_b 5.2107_cell_length_c 13.2437(5)_cell_angle_alpha 90._cell_angle_beta 90._cell_angle_gamma 120._cell_volume 311.411_cell_formula_units_Z 6_symmetry_space_group_name_H-M 'P 62 2 2'_symmetry_Int_Tables_number 180_refine_ls_R_factor_all 0.0316loop__symmetry_equiv_pos_site_id_symmetry_equiv_pos_as_xyz

cif file

Carbon Nanotube (CNT)