Why the all-electron full-potential approach is suitable for calculations on fullerenes and nanotubes?

Journal of Molecular Graphics and Modelling

Volumn 19, Issue 2, 2001, Pages 270-273

  Kawazoe, Yoshiyuki ^a   Ohno, Kaoru ^a   Esfarjani, Keivan ^a   Maruyama, Yutaka ^a   Shiga, Keiichirou ^a   Farajian, Amir ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

All electron; Carbon nanotube; Fullerene; Mixed basis

Indexed keywords

CARBON; ELECTRONS; MOLECULAR DYNAMICS; MOLECULES; NANOTUBES;

BAND CALCULATIONS;

FULLERENES;

CARBON; FULLERENE DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; ELECTRIC POTENTIAL; MOLECULAR DYNAMICS; MOLECULE; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION;

CARBON; ELECTRONS; FULLERENES; MATHEMATICAL COMPUTING; MODELS, MOLECULAR;

EID: 0035013823     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00089-9     Document Type: Article

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