引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1017次   下载 995 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Geometry Configuration and Invalidity of Dimer C60 Fullerene Molecule in Applied External Electric Field
Shen Haijun*,Shi Youjin
Author NameAffiliationE-mail
Shen Haijun* School of Aeronautics and Astronautics, Nanjing University of Aeronautics & Astronautics, Nanjing 210016 shj@nuaa.edu.cn  
Shi Youjin School of Aeronautics and Astronautics, Nanjing University of Aeronautics & Astronautics, Nanjing 210016  
Abstract:
By the molecular mechanics/quantum mechanics method, the geometry distortion and configuration invalidity of dimmer C60fullerene (2C60) molecule in external electric field are simulated. The effect of the electric field, with three different directions, on geometry distortion, configuration invalidity, polarization charge distribution and dipole moment for 2C60 molecule is discussed systemtically. Further the geometry distortion and invalidity of 2C60 molecule are respectively compared with those of C60 fullerene molecule in electric field. By comparison, it is shown that geometry distortion and configuration invalidity behavior of 2C60 molecule are sensitive to the direction of electric field, when the directions of the applied electric field are parallel to the bridged C-C bonds. For 2C60molecule it is very easy for the configuration of 2C60 molecule to be invalidated and the invalidity mode is very particular as well.
Key words:  Dimer C60, C60 fullerene, Geometry configuration, Invalidity, External electric field
FundProject:
电场作用下C60富勒烯二聚体分子的几何构型与失效
沈海军*,史友进
摘要:
采用分子力学与量子力学相结合的方法,模拟了电场作用下C60富勒烯二聚体(2C60)分子的几何构型与失效行为,讨论了三种不同方向外加电场对2C60分子几何变形、构型失效、电荷分布与极化偶极矩的影响,并与电场作用下C60富勒烯分子的几何变形与失效行为进行了对比.研究结果表明, 2C60分子的几何变形与失效行为与外加电场的方向密切相关.当外加电场与2C60分子的桥接C-C键平行时, 2C60分子很容易发生失效,且失效形式也十分独特.
关键词:  C60二聚体  C60富勒烯  几何构型  失效  外加电场
DOI:10.1088/1674-0068/18/3/351-356
分类号: