高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (5): 893.

• 研究论文 • 上一篇    下一篇

TiP6+,Ti2P6+二元团簇的密度泛函理论研究

潘革波1, 封继康1, 任爱民1, 韩春英2, 高振2   

  1. 1. 吉林大学理论化学计算国家重点实验室, 长春 130023;
    2. 中国科学院化学研究所, 分子反应动力学国家重点实验室, 北京 100080
  • 收稿日期:2000-12-09 出版日期:2002-05-24 发布日期:2002-05-24
  • 通讯作者: 封继康(1938年生),男,教授,博士生导师,从事理论化学研究.E-mail:fengjikang@263.net E-mail:fengjikang@263.net
  • 基金资助:

    国家自然科学基金(批准号:29890210)资助.

Theoretical Studies on TiP6+ and Ti2P6+ Binary Clusters

PAN Ge-Bo1, FENG Ji-Kang1, REN Ai-Min1, HAN Chun-Ying2, GAO Zhen2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry Chinese Academy of Sciences, Beijing 100080, China
  • Received:2000-12-09 Online:2002-05-24 Published:2002-05-24

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摘要： 利用含有电子相关效应校正的密度泛函理论DFT中的B3LYP方法,选择LANL2DZ双基组,并考虑极化函数,对TiP6+,Ti2P6+二元团簇各种可能存在的几何构型及电子结构进行了密度泛函理论研究,得到了TimPn+二元团簇的最稳定构型,其中TiP6+的最稳定构型为具有C3v对称性的半笼状结构,Ti2P6+的最稳定构型为具有D6h对称性的六角双锥,所得构型很好地说明了激光光解的实验结果.

关键词: 钛磷二元团簇, 几何结构, 密度泛函理论

Abstract: The possible geometrical structures and relative stability of titanium/phosphorus binary clusters of TiP6+ and Ti2P6+ are explored by means of density functional theory (DFT) quantum chemical calculations The effects of polarization functions and electron correlation are included in these calculations.The results show that the most stable structures of TiP6+ and Ti2P6+ belong to the C3v and D6h point group respectively.Our forecast to the properties of the clusters is in good agreement with the experimental results.

Key words: Titanium/phosphorus binary clusters, Geometric structures, DFT

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