| 外电场对碳原子线激发态特性的影响 |
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| 引用本文： | 徐国亮,吕文静,刘玉芳,张现周.外电场对碳原子线激发态特性的影响[J].河南师范大学学报(自然科学版),2008,36(2):46-50. |
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| 作者姓名： | 徐国亮 吕文静 刘玉芳 张现周 |
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| 作者单位： | 河南师范大学,物理与信息工程学院,河南,新乡,453007 |
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| 基金项目： | 河南省高校杰出科研创新人才工程项目
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河南师范大学校科研和教改项目 |
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| 摘 要： | 利用含时密度泛函(Time-Dependent Density Functional Theory,TDDFT)方法在6-311++g**基组水平上研究了外电场对碳原子线前十个激发态特性和能级分布的影响.结果表明不同大小、不同方向的电场对碳原子线激发态和能级分布影响各不相同.其中沿分子轴方向较高的电场对碳原子线能级影响较为明显,影响了电子在分子中的输运,从而对碳原子线伏安特性产生一定的影响.
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| 关 键 词： | 碳原子线 TDDFT 电场 激发态 能级 |
| 文章编号： | 1000-2367(2008)02-0046-04 |
| 修稿时间： | 2006年11月8日 |
The Effect of External Electric Field on the Properties of Excited States for Carbon-atom Wire |
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| XU Guo-liang,LV Wen-jing,LIU Yu-fang,ZHANG Xian-zhou.The Effect of External Electric Field on the Properties of Excited States for Carbon-atom Wire[J].Journal of Henan Normal University(Natural Science),2008,36(2):46-50. |
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| Authors: | XU Guo-liang LV Wen-jing LIU Yu-fang ZHANG Xian-zhou |
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| Abstract: | The first ten excited states and energy levels of carbon-atom wire under external electric field have been studied using time dependent density functional theory(TDDFT) with the basis set 6-311++g**.It is shown that the external electric fields along the X,Y and Z axis affect differently on the exited states of carbon-atom wire.The electric fields along the carbon molecular wire axis(Z axis) influence the energy levels much stronger than that of the electric field along the X and Y axis,thereby,they affect on the electron transportation and volt-ampere characteristics of carbon molecular wire. |
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| Keywords: | carbon-atom wire TDDFT electric field exited state energy level |
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