Evolution spectrum of C60 isomers in buffer gas.
J Chem Phys
; 121(16): 7701-7, 2004 Oct 22.
Article
em En
| MEDLINE
| ID: mdl-15485229
ABSTRACT
The energy spectrum of C60 nonclassic fullerenes with single heptagon defects calculated by Brenner empirical potential is found to submerge into the spectrum of classic fullerenes. Geometry analysis indicates that these nonclassic fullerene isomers can be more attainable than classic fullerenes at higher Stone-Wales (SW) stacks. Molecular dynamic simulations of the C60 isomer evolution in He buffer gas at 2500 K demonstrate that nonclassic fullerenes, especially those with heptagon defects, play an important role in the dynamics of C60 annealing, and that the Stone-Wales stack-by-stack transition mainly occurs at lower SW stacks. A non-SW multistep rearrangement is first observed in the simulation with its transition sequence and intermediate state presented in detail.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2004
Tipo de documento:
Article
País de afiliação:
China