Moving of fullerene between potential wells in the external icosahedral shell.

J Comput Chem

Department of Physics, Saratov State University, Astrakhanskaya street 83, Saratov, 410012, Russia.

Published: June 2014

The results of the theoretical investigation of the behavior of fullerenes C20 and C60 inside the icosahedral external shell on example of carbon nanoclusters, C20@С240 and C60@С540, 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 C20 and C60 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 С20 will probably jump between the potential wells already at small temperatures (139-400 K) if the external shell is slightly bigger.

Download full-text PDF

Source
http://dx.doi.org/10.1002/jcc.23620DOI Listing

Publication Analysis

Top Keywords

potential wells
12
external shell
12
fullerenes c20
8
c20 c60
8
interaction fullerenes
8
fullerenes
6
potential
5
moving fullerene
4
fullerene potential
4
external
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!