中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Application of a hybrid quantum mechanics and empirical moleculardynamics multiscale method to carbon nanotubes

文献类型:期刊论文

作者X. Zhang ; C. Y. Wang
刊名European Physical Journal B
出版日期2008
卷号65期号:4页码:515-523
关键词transition-metals density defects solids scattering dynamics systems
ISSN号1434-6028
中文摘要We present a hybrid multiscale method for coupling quantum mechanicsto empirical molecular dynamics, which is named as hybrid energydensity method. In this approach, quantum mechanical treatment isspatially confined to a small region, surrounded by a largermolecular mechanical region. A unified expression of total energycombining quantum mechanical and molecular mechanical descriptions,is given by employing a localized energy and a weight associatedwith it on each site. And we can perform the dynamical simulationsof entire system according to the given total energy. We use thehybrid energy density method to simulate two models of carbonnanotubes (CNT): one is a long CNT with an open end, and the other along CNT containing a di-vacancy under stretching. Calculations ofthe two CNT models demonstrate that the hybrid multiscale method isrequired to accurately treat the local quantum mechanical regionwith the influence of the larger molecular mechanical region.
原文出处://WOS:000260770900007
公开日期2012-04-13
源URL[http://210.72.142.130/handle/321006/33344]  
专题金属研究所_中国科学院金属研究所
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X. Zhang,C. Y. Wang. Application of a hybrid quantum mechanics and empirical moleculardynamics multiscale method to carbon nanotubes[J]. European Physical Journal B,2008,65(4):515-523.
APA X. Zhang,&C. Y. Wang.(2008).Application of a hybrid quantum mechanics and empirical moleculardynamics multiscale method to carbon nanotubes.European Physical Journal B,65(4),515-523.
MLA X. Zhang,et al."Application of a hybrid quantum mechanics and empirical moleculardynamics multiscale method to carbon nanotubes".European Physical Journal B 65.4(2008):515-523.

入库方式: OAI收割

来源:金属研究所

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