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

作者：Chen Yuhong^*; Ren Baoxing; Cao Yijie

来源：Acta Chimica Sinica, 2010, 68(18): 1793-1801.

• (CaN6)(n) (n=1 similar to 5) clusters
• azido
• density functional theory
• structure and property

Possible geometrical structures and relative stability of alkaline-earth metal azides (CaN6)(n) (n=1 similar to 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 similar to 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 similar to 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 similar to 5) clusters have four vibrational sections, the whole strongest vibrational peak lies in 2195 similar to 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.

• 出版日期2010-9-28
• 单位兰州理工大学