CAS OpenIR  > 中科院上海应用物理研究所2004-2010年
Study of thermal stability of fullerenes by molecular dynamics
Zhang, W(张伟); Xu, ZJ(许子健); Zhu, ZY(朱志远)
2005
Conference Name12th International Symposium on Small Particles and Inorganic Clusters
Source PublicationINTERNATIONAL JOURNAL OF MODERN PHYSICS B
Pages2892
Conference DateSEP 06-10, 2004
Conference PlaceNanjing, PEOPLES R CHINA
AbstractThe thermal stability of fullerene C(20), C(26), C(36) and C(60) is studied using Molecular Dynamics (MD) simulation based on Brenner potential in this work. Lindemann's relative root-mean-square (rms) bond-length fluctuation is used to monitor the behavior of the structural and thermal properties. The results show that the rms bond-length fluctuation becomes scattered points at relative high tempereture, which is caused by different isomerization transitions. Larger fullerenes are found to be more stable than small ones. The results are compared with those from MD simulation based on TLHT potential. Mechanic stability of fullerene C(20) is also studied.
ISSN0217-9792
Indexed BySCI
Funding Project应物所课题组
Language英语
Document Type会议论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/8905
Collection中科院上海应用物理研究所2004-2010年
Recommended Citation
GB/T 7714
Zhang, W,Xu, ZJ,Zhu, ZY. Study of thermal stability of fullerenes by molecular dynamics[C],2005:2892.
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