Chemical bonding in group III nitrides

被引:79
作者
Costales, A
Blanco, MA [1 ]
Pendás, AM
Kandalam, AK
Pandey, R
机构
[1] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA
[2] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain
关键词
D O I
10.1021/ja017380o
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We analyze in this article the evolution of the chemical bonding in group III nitrides (MN, M = Al, Ga, In), from the N-N bond dominated small clusters to the M-N bond dominated crystals, with the aim of explaining how the strong multiple bond of N-2 is destabilized with the increase in coordination. The picture that emerges is that of a partially ionic bond in the solid state, which is also present in all the clusters. The covalent N-N bond, however, shows a gradual decrease of its strength due to the charge transfer from the metal atoms. Overall, Al clusters are more ionic than Ga and In clusters, and thus the N-N bond is weakest in them. The nitrogen atom charge is seen to be proportional to the metal coordination, being thus a bond-related property, and dependent on the M-N distance. This explains the behavior observed in previous investigations, and can be used as a guide in predicting the structures and defects on semiconductor quantum dot or thin film devices of these compounds.
引用
收藏
页码:4116 / 4123
页数:8
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