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-Reference-Cited by-同舟云学术

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

Published:2015-03-26 Issue:1 Volume:37 Page:10-17
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Wirz Lukas N.¹,Tonner Ralf²,Hermann Andreas³,Sure Rebecca⁴,Schwerdtfeger Peter⁵⁶

Affiliation:

1. Centre for Theoretical Chemistry and Physics; The New Zealand Institute for Advanced Study, Massey University Auckland; Private Bag 102904 0745 Auckland New Zealand

2. Fachbereich Chemie; Philipps-Universität Marburg; Hans-Meerwein-Str. D-35032 Marburg Germany

3. Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy; The University of Edinburgh; Edinburgh EH9 3FD United Kingdom

4. Mulliken Center for Theoretical Chemistry; University of Bonn, Beringstr. 4; 53115 Bonn Germany

5. Centre for Theoretical Chemistry and Physics; The New Zealand Institute for Advanced Study; Massey University Auckland, Private Bag 102904 0745 Auckland New Zealand

6. Fachbereich Chemie, Philipps-Universität Marburg; Hans-Meerwein-Str.; D-35032 Marburg Germany

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23894/fullpdf

Reference60 articles.

1. C60: Buckminsterfullerene

2. Symmetry, Space, Stars, and C60(Nobel Lecture)

3. The Mathematics and Topology of Fullerenes

4. Spherical Aromaticity inIh Symmetrical Fullerenes: The 2(N+1)2 Rule

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