An efficient first-principle approach for electronic structures calculations of nanomaterials

Journal of Computational Chemistry

Volumn 29, Issue 3, 2008, Pages 434-444

  Gao, Bin ^a,b   Jiang, Jun ^a,c   Liu, Kai ^a   Wu, Ziyu ^b   Lu, Wei ^c   Luo, Yi ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b INSTITUTE OF HIGH ENERGY PHYSICS   (China)

^c SHANGHAI INSTITUTE OF TECHNICAL PHYSICS   (China)

Author keywords

Carbon nanotubes; Density functional theory; Diamondoids; Electronic structures; Nanomaterials

Indexed keywords

CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; DIAMONDS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; ERROR ANALYSIS; MATRIX ALGEBRA;

DIAMONDOIDS; OVERLAP MATRICES;

NANOSTRUCTURED MATERIALS;

BIOMATERIAL; NANOMATERIAL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; ELECTRON;

BIOCOMPATIBLE MATERIALS; ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; SOFTWARE;

EID: 38349153574     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20799     Document Type: Article

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