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Volumn 605, Issue 17-18, 2011, Pages 1633-1642

Lithium adsorption on armchair graphene nanoribbons

Author keywords

Armchair graphene nanoribbon; Chemical adsorption; Density functional theory; Graphene; Lithium

Indexed keywords

ADSORPTION SITE; ARMCHAIR GRAPHENE NANORIBBONS; BAND GAP ENGINEERING; BAND GAPS; CHEMICAL ADSORPTION; COULOMB REPULSIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; ENERGY INCREASE; GRAPHENE NANO-RIBBON; HOLLOW SITES; LI ATOMS; LITHIUM DOPING; METAL ATOMS; NANORIBBONS; RELATIVE STABILITIES; SPIN STATE;

EID: 79955050727     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.11.019     Document Type: Article
Times cited : (38)

References (56)
  • 38
    • 0003460779 scopus 로고
    • The Self-Consistent Field for Molecular and Solids McGraw-Hill NewYork
    • J. Slater Quantum Theory of Molecular and Solids The Self-Consistent Field for Molecular and Solids Vol. 4 1974 McGraw-Hill NewYork
    • (1974) Quantum Theory of Molecular and Solids , vol.4 VOL.
    • Slater, J.1
  • 42
    • 79960717515 scopus 로고    scopus 로고
    • This basis set consists of (3s2p1d) contracted Gaussian functions for C and Li and (2 s 1p) for H
    • This basis set consists of (3s2p1d) contracted Gaussian functions for C and Li and (2 s 1p) for H.
  • 54
    • 79960717960 scopus 로고    scopus 로고
    • The reciprocal space integration has been performed in a 180, 120 and 50 uniform k-point grid for the (2 × 4), (3 × 4) and the (4 × 8) graphene cells respectively and 90, 60 30 grids after duplication
    • The reciprocal space integration has been performed in a 180, 120 and 50 uniform k-point grid for the (2 × 4), (3 × 4) and the (4 × 8) graphene cells respectively and 90, 60 30 grids after duplication.
  • 55
    • 79960736593 scopus 로고    scopus 로고
    • An 80 k-point uniform grid for the one-dimensional nanoribbons of 0.355 nm length and a 40 k-point grid for the 0.781 nm length were chosen (after unit cell duplication 40 and 20 k-point grids were used)
    • An 80 k-point uniform grid for the one-dimensional nanoribbons of 0.355 nm length and a 40 k-point grid for the 0.781 nm length were chosen (after unit cell duplication 40 and 20 k-point grids were used).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.