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From small fullerenes to the graphene limit: A harmonic force‐field method for fullerenes and a comparison to density functional calculations for G oldberg– C oxeter fullerenes up to C 980
Author(s) -
Wirz Lukas N.,
Tonner Ralf,
Hermann Andreas,
Sure Rebecca,
Schwerdtfeger Peter
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23894
Subject(s) - fullerene , graphene , limit (mathematics) , force field (fiction) , chemistry , density functional theory , computational chemistry , nanotechnology , chemical physics , materials science , physics , organic chemistry , quantum mechanics , mathematics , mathematical analysis
We introduce a simple but computationally very efficient harmonic force field, which works for all fullerene structures and includes bond stretching, bending, and torsional motions as implemented into our open‐source code Fullerene . This gives accurate geometries and reasonably accurate vibrational frequencies with root mean square deviations of up to 0.05 Å for bond distances and 45.5 cm −1 for vibrational frequencies compared with more elaborate density functional calculations. The structures obtained were used for density functional calculations of Goldberg–Coxeter fullerenes up to C 980 . This gives a rather large range of fullerenes making it possible to extrapolate to the graphene limit. Periodic boundary condition calculations using density functional theory (DFT) within the projector augmented wave method gave an energy difference between −8.6 and −8.8 kcal/mol at various levels of DFT for the reaction C 60 →graphene (per carbon atom) in excellent agreement with the linear extrapolation to the graphene limit (−8.6 kcal/mol at the Perdew–Burke–Ernzerhof level of theory). © 2015 Wiley Periodicals, Inc.