高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

正、负和中性TiP10团簇结构与电子性质的密度泛函研究

谭凯, 吕鑫, 林梦海, 张乾二   

  1. 厦门大学化学化工学院, 固体表面物理化学国家重点实验室理论化学中心, 厦门 361005
  • 收稿日期:2008-10-06 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
  • 通讯作者: 谭凯, 吕鑫

Density Functional Study of the Structural and Electronic Properties of TiP10+/0/- Clusters

TAN Kai*, LU Xin*, LIN Meng-Hai, ZHANG Qian-Er   

  1. State Key Laboratory of Physical Chemistry of Solid Surface & Center for Theoretical Chemistry, Departmental of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
  • Received:2008-10-06 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
  • Contact: TAN Kai, LU Xin

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被引次数

7

摘要： 采用密度泛函理论的B3LYP方法研究了正、负和中性TiP10团簇的几何构型和电子结构. 计算结果表明, 中性TiP10团簇的基态构型为金属夹心结构, 正、负离子团簇同样具有该基态稳定结构. 通过对基态稳定结构的分子轨道分析表明, δ键对形成夹心结构起到重要作用. 理论计算得到的中性TiP10团簇的垂直和绝热电离能分别为7.84和7.68 eV, 垂直和绝热电子亲和势分别为3.18和3.35 eV.

关键词: 密度泛函理论, 夹心结构, TiP10团簇

Abstract: The geometric structures, stabilities of various isomers in TiP10 anion, neutral and cation were studied via density functional theory(DFT-B3LYP) method. At the levels of calculations employed, a sandwich structure is found to be the global minimum for neutral TiP10 cluster. The most stable TiP10+ and TiP10- clusters have sandwich structures similar to the neutral global minimum. Frontier molecular orbital(FMO) investigation suggests that the most important metal-ligand bond in sandwich structure is indeed a δ bond. The calculated vertical and adiabatic ionization potentials from the neutral global minimum(n-1) are 7.84 eV and 7.68 eV, respectively. The adiabatic and vertical electron affinity of the global minimum anion is predicted to be 3.35 eV and 3.18 eV.

Key words: Density functional theory(DFT), Sandwich structure, TiP10 cluster

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