Abstract The first-principles, all-electron, ab initio calculations have been performed for an the amazing stable planar structure of Ga5N5 cluster based on the density functionaltheory. Electronic structure, electron affinity, ionization potential, and binding energy are obtained. No spin magnetic moment is found. The results show that the planar structure of the Ga5N5 cluster is stable. It is found that for the planar structure of Ga5N5 cluster, three nitrogen atoms in the N3 subunit bind together with large electron transfer although no free N3 can exist. This may be important to the stability of the planar structure of the Ga5N5 cluster which has the lowest ground-state energy.
Received: 18 August 2004
Revised: 27 September 2004
Accepted manuscript online:
Fund: Project supported by the Science and Technology Development Foundation of Shanghai (Grant No 00JC14051), and by the Shanghai Supercomputer Center.
Cite this article:
Zheng Hao-Ping (郑浩平), Hao Jing-An (郝静安) Ab initio study of the electronic properties of the planar Ga5N5 cluster 2005 Chinese Physics 14 529
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