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Moving of fullerene between potential wells in the external icosahedral shell
Author(s) -
Glukhova Olga E.,
Kolesnikova Anna S.,
Slepchenkov Michael M.,
Shunaev Vladislav V.
Publication year - 2014
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.23620
Subject(s) - fullerene , icosahedral symmetry , nanoclusters , shell (structure) , carbon fibers , chemical physics , molecular dynamics , materials science , nanotechnology , chemistry , computational chemistry , crystallography , organic chemistry , composite material , composite number
The results of the theoretical investigation of the behavior of fullerenes C 20 and C 60 inside the icosahedral external shell on example of carbon nanoclusters, C 20 @С 240 and C 60 @С 540 , are presented in this article. The multiwell potential of interaction between fullerenes in investigated nanoclusters is calculated to reveal the regularities of moving for internal fullerene in the field of holding potential of the external shell. The possible variants of fullerenes C 20 and C 60 moving between the potential wells are predicted on base of topology data of the fullerenes relative positioning in nanoparticle and analysis of relief of the energy surface of interaction between fullerenes. The formulated prediction is confirmed by the data of the numerical experiment. The investigation of two‐shell fullerenes allows to conclude that the light fullerene С 20 will probably jump between the potential wells already at small temperatures (139–400 K) if the external shell is slightly bigger. © 2014 Wiley Periodicals, Inc.