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Study of thermal stability of fullerenes by molecular dynamics
Zhang, W(张伟); Xu, ZJ(许子健); Zhu, ZY(朱志远); Zhang, W (reprint author), Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
2005
Source PublicationINTERNATIONAL JOURNAL OF MODERN PHYSICS B
ISSN0217-9792
Volume19Issue:15-17Pages:2892
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.
Subject AreaEngineering ; Radiology, Nuclear Medicine & Medical Imaging
Indexed BySCI
Language英语
Funding Project应物所项目组
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/8679
Collection中科院上海应用物理研究所2004-2010年
Corresponding AuthorZhang, W (reprint author), Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
Recommended Citation
GB/T 7714
Zhang, W,Xu, ZJ,Zhu, ZY,et al. Study of thermal stability of fullerenes by molecular dynamics[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2005,19(15-17):2892.
APA Zhang, W,Xu, ZJ,Zhu, ZY,&Zhang, W .(2005).Study of thermal stability of fullerenes by molecular dynamics.INTERNATIONAL JOURNAL OF MODERN PHYSICS B,19(15-17),2892.
MLA Zhang, W,et al."Study of thermal stability of fullerenes by molecular dynamics".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 19.15-17(2005):2892.
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