Density Functional Theory Study on the Structure and Properties of Alkaline-Earth Metal Azides (MgN6)(n) (n=1 similar to 5) Clusters

作者：Ren Bao-Xing; Chen Yu-Hong^*; Cao Yi-Jie; Kang Long; Zhang Cai-Rong; Luo Yong-Chun

来源：Chinese Journal of Inorganic Chemistry, 2010, 26(8): 1361-1369.

• (MgN6)(n) (n=1 similar to 5) clusters
• azido
• density functional theory
• structure and properties

Possible geometrical structures and relative stability of Alkaline-earth metal azides (MgN6)(n) (n=1 similar to 5) clusters are studied by using the hybrid density functional theory (B3-LYP) with 6-311G* basis sets. For the most stable isomers of (MgN6)(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, most of the optimized MgN6 has linear structure, most of the optimized (MgN6)(2) has plane structure of Mg2N2 ring, and most of the optimized (MgN6) (n=3 similar to 5) have chain structure of perpendicularity of approximate diamond. The middle N atoms of azido show negative, the N atoms at both ends of azido show positive, and the N atoms effected with Mg atoms directly show more negative. Between the Mg atoms and N atoms exist a strong ionic bond. The IR spectra of the most optimized (MgN6)(n) (n=1 similar to 5) clusters have four vibrational sections, the whole strongest vibrational peak lies in 2 209 similar to 2 313 cm(-1), and the vibrational mode is anti-symmetric stretching vibration of N-N bonds in azido. Stability analysis shows that (MgN6)(3) and (MgN6)(5) clusters relative to other clusters are more stable.

• 出版日期2010-8-10
• 单位兰州理工大学