高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (12): 2260-2267.doi: 10.7503/cjcu20160349

• 物理化学 • 上一篇    下一篇

PdSin(n=1~15)团簇电子结构与光谱性质的理论研究

张宇, 王翀, 张帅, 李根全()   

  1. 南阳师范学院物理与电子工程学院, 南阳 473061
  • 收稿日期:2016-05-18 出版日期:2016-12-10 发布日期:2016-11-21
  • 作者简介:联系人简介: 李根全, 男, 博士, 教授, 主要从事团簇电子结构研究. E-mail:nynulgq@21cn.com
  • 基金资助:
    国家自然科学基金(批准号: 11304167)、 中国博士后科学基金(批准号: 20110491317, 2014T70280)和河南省高校创新人才支持计划项目(批准号: 15HASTIT020)资助

Density Functional Theory Study of the Structural and Spectrum Properties for PdSin(n=1—15) Clusters

ZHANG Yu, WANG Chong, ZHANG Shuai, LI Genquan*()   

  1. Department of Physics & Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
  • Received:2016-05-18 Online:2016-12-10 Published:2016-11-21
  • Contact: LI Genquan E-mail:nynulgq@21cn.com
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No.11304167), the Postdoctoral Science Foundation of China(Nos.20110491317, 2014T70280) and the Program for Science & Technology Innovation Talents in Universities of Henan Province, China(No.15HASTIT020)

摘要:

在卡里普索(CALYPSO)结构预测的基础上, 采用密度泛函理论(DFT)B3LYP方法, 优化得到PdSin(n=1~15)团簇的基态结构, 对其电子性质、 红外光谱和拉曼光谱进行了讨论. 结果表明, PdSin(n=1~15)团簇的基态构型随n值的增大由平面结构向立体结构演化; 当n≤4时, PdSin团簇的红外与拉曼活性在450~500 cm-1范围内表现较好, 当n≥5时, PdSin团簇的红外与拉曼活性在50~500 cm-1范围内表现较好.

关键词: PdSin团簇, 密度泛函理论, 几何结构, 电子性质, 光谱学

Abstract:

The possible geometrical structure of the PdSin(n=1—15) clusters were optimized with density-functional theory(DFT) approach at B3LYP level, based on the crystal structure analysis by particle swarm optimization(CALYPSO). The electronic properties, infrared and Raman spectrum were also studied. The calculated results indicate that the most stable structures of PdSin clusters develop from planar to three-dimen-sional structure; when n≤4, vibrational frequencies are in a range of 450—500 cm-1; when n≥5, vibrational frequencies are in a range of 50—500 cm-1, the strong peak modes are found almost to be an breathing vibration of the Si atoms.

Key words: PdSin cluster, Density functional theory, Geometrical structure, Electronic property, Spec-troscopy

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