高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 89.

• 研究论文 • 上一篇    下一篇

CdX和ZnX(X=Te; Se; S)团簇的理论研究

徐淑宏, 王春雷, 崔一平   

  1. 东南大学电子科学与工程学院先进光子学中心, 南京 210096
  • 收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
  • 通讯作者: 崔一平, 男, 博士, 教授, 主要从事信息光电子及全光通信器件与技术等方面研究. E-mail: cyp@seu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 60877024)资助.

Theoretical Investigation of CdX and ZnX(X=Te, Se, S)

XU Shu-Hong, WANG Chun-Lei, CUI Yi-Ping*   

  1. Advanced Photonics Center, School of Electronic Science and Engineering, Southeast University, Nanjing 210096, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: CUI Yi-Ping. E-mail: cyp@seu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 60877024)资助.

摘要:

研究了一系列的六边形和四面体CdX和ZnX(X=Te; Se; S)团簇及其性质. 研究结果表明, CdTe, CdSe, CdS 和ZnTe, ZnSe, ZnS的频率, HOMO-LUMO能隙, 偶极矩和拉曼光谱等性质均呈规律性变化. 计算吸收光谱按CdTe, CdSe, CdS 和ZnTe, ZnSe, ZnS顺序蓝移. 最后, WBI计算表明Te和Cd, Zn原子间存在更强的作用力.

关键词: 拉曼光谱; 吸收光谱; 团簇

Abstract:

Zinc blende and wurtzite structures CdX, ZnX(with X=Te; Se and S) clusters are investigated in this paper. The analyzed results show that the lowest vibrational frequencies, HOMO-LUMO gaps, dipole moment and Raman spectra present regular changes. The calculated absorption peaks shift to blue in order of CdTe, CdSe, CdS in CdX structures and ZnTe, ZnSe, ZnS in ZnX clusters. Finally, WBI values prove that Cd and Zn atoms have stronger interaction with Te atom than with Se and S atoms.

Key words: Raman spectrum; Absorbed spectrum; Cluster

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