Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (18): 1793-1801. Previous Articles     Next Articles

Full Papers

碱土金属叠氮化合物(CaN6)n (n=1~5)团簇结构与性质的密度泛函理论研究


  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:2010-01-22 修回日期:2010-03-30 发布日期:2010-05-06
  • 通讯作者: 陈玉红
  • 基金资助:


Density Functional Theory Study on the Structure and Properties of Alkaline-earth Metal Azides (CaN6)n (n=1~5) Clusters

Chen Yuhong*,1,2 Ren Baoxing2 Cao Yijie2   

  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:2010-01-22 Revised:2010-03-30 Published:2010-05-06

Possible geometrical structures and relative stability of alkaline-earth metal azides (CaN6)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 (CaN6)n (n=1~5) clusters, the bond properties, charge distributions, vibrational properties, and stability are analyzed. The calculated results show that azido in azides has linear structure, the most optimized CaN6 has linear structure, and the most optimized (CaN6)n (n=2~5) clusters have chain structure of perpendicularity of approximate diamond composed by two azido with two Ca atoms. The middle N atoms of azido show positive, the N atoms at both ends of azido show negative, and the N atoms effected with Ca atoms directly show more negative. There is strong ionic bond between the Ca and N atoms. The IR spectra of the most optimized (CaN6)n (n=1~5) clusters have four vibrational sections, the whole strongest vibrational peak lies in 2195~2280 cm-1, and the vibrational mode is anti-symmetric stretching vibration of N—N bonds in azido. Stability analysis show that (CaN6)3 and (CaN6)5 clusters are more stable than other clusters.

Key words: (CaN6)n (n=1~5) clusters, azido, density functional theory, structure and property