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.
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.
出处
《河南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2008年第2期46-49,53,共5页
Journal of Henan Normal University(Natural Science Edition)
基金
河南省高校杰出科研人才创新工程项目(2006KYCX002)
河南师范大学青年基金(2006005)
关键词
碳原子线
TDDFT
电场
激发态
能级
carbon-atom wire TDDFT electric field
exited state
energy level
