Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (11): 1293-1300. Previous Articles     Next Articles

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(HCaN3)n (n=1~5)团簇结构与性质的密度泛函理论研究

陈玉红*,1,2,张致龙2,任宝兴2,张材荣2,杜瑞2,王伟超2   

  1. (1兰州理工大学甘肃省有色金属新材料省部共建国家重点实验室 兰州 730050)
    (2兰州理工大学理学院 兰州 730050)
  • 投稿日期:2010-09-28 修回日期:2011-02-11 发布日期:2011-02-11
  • 通讯作者: 陈玉红 E-mail:chenyh@lut.cn
  • 基金资助:

    国家自然科学基金项目

Density Functional Theory Study on the Structure and Properties of (HCaN3)n (n=1~5) Clusters

Chen Yuhong*,1,2 Zhang Zhilong2 Ren Baoxing2 Zhang Cairong2 Du Rui2 Wang Weichao2   

  1. (1 State Key Laboratory of Gansu Advanced Non-Ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050)
    (2 School of Science, Lanzhou University of Technology, Lanzhou 730050)
  • Received:2010-09-28 Revised:2011-02-11 Published:2011-02-11

Possible geometrical structures and relative stability of alkaline-earth metal azido (HCaN3)n (n=1~5) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-311G* basis sets. For the most stable isomers of (HCaN3)n (n=1~5) clusters, the bond properties, charge distributions, vibration properties, and stability are analyzed. The calculated results show that the most optimized HCaN3 has linear structure, and the most optimized structure for (HCaN3)n (n=2~4) clusters are the planar ring formed by N atom and the Ca atom at cardinal extremity of nitrogen|the most optimized structure of (HCaN3)5 clusters is three-dimensional bell-shape. The middle Ca atoms of the most optimized structure show positive, H atom show negative. The middle N atoms of azido show positive, the N atoms at both ends of azido show negative, and the N atoms affected with Ca atoms directly show more negative. The IR spectra of the most optimized clusters have three vibration sections, the whole strongest vibration peak lies in 2193~2302 cm-1, and the vibration mode is anti-symmetric stretching vibration of N—N bonds in azido. Stability analysis show that (HCaN3)3 clusters are more stable than other clusters.

Key words: (HCaN3)n (n=1~5) clusters, azido, density functional theory, structure and property

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