From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980.

Wirz, Lukas N; Tonner, Ralf; Hermann, Andreas; Sure, Rebecca; Schwerdtfeger, Peter

Wirz, Lukas N; Tonner, Ralf; Hermann, Andreas; Sure, Rebecca; Schwerdtfeger, Peter.

Afiliação

Wirz LN; Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745, Auckland, New Zealand.
Tonner R; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str., D-35032, Marburg, Germany.
Hermann A; Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom.
Sure R; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.
Schwerdtfeger P; Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland, New Zealand.

J Comput Chem ; 37(1): 10-7, 2016 Jan 05.

Article em En | MEDLINE | ID: mdl-25821044

Palavras-chave

density functional theory; force field; fullerenes; graphene

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2016 Tipo de documento: Article País de afiliação: Nova Zelândia País de publicação: Estados Unidos

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