Document Detail

Ab initio molecular dynamics simulation on the formation process of He@C(60) synthesized by explosion.
MedLine Citation:
PMID:  23296568     Owner:  NLM     Status:  Publisher    
The applications of endohedral non-metallic fullerenes are limited by their low production rate. Recently, an explosive method developed in our group shows promise to prepare He@C(60) at fairly high yield, but the mechanism of He inserting into C(60) cage at explosive conditions was not clear. Here, ab initio molecular dynamics analysis has been used to simulate the collision between C(60) molecules at high-temperature and high-pressure induced by explosion. The results show that defects formed on the fullerene cage by collidsion can effectively decrease the reaction barrier for the insertion of He into C(60), and the self-healing capability of the defects was also observed.
Jian-Ying Li; Li-Min Liu; Bo Jin; Hua Liang; Hai-Jun Yu; Hong-Chang Zhang; Shi-Jin Chu; Ru-Fang Peng
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-8
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, Sichuan, 621010, China.
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