Density Functional Theory Study of Structure and Electronic Properties ofMgBen (n=2-12) Clusters
- Received Date: 2006-10-21
Abstract: Determinations of the lowest energy structures and electronic properties of MgBen (n=2-12) clusters werecarried out by using density-functional theory. It was found that MgBe3 and MgBe9 clusters with higherbinding energy and larger HOMO-LUMO gap are more stable than the neighboring clusters. The electronicproperties from van der Waals to covalent and bulk metallic behavior in MgBen (n=2-12) clusters arediscussed with the evolution of the size, and the data indicates Magnesium-doped Beryllium clusters alreadyearly appear some metallic-like features than host Ben clusters. By analyzing electronic properties of MgBen(n=2-12) clusters, it can be concluded that Mg-doped reduces the stabilities of Be clusters.
|Citation:||Gui-xian Ge, Yu-li Yan, Feng-zhu Ren, Xue-ling Lei, Zhi Yang, Wen-jie Zhao, Qin-lin Wang, You-hua Luo. Density Functional Theory Study of Structure and Electronic Properties ofMgBen (n=2-12) Clusters[J]. Chinese Journal of Chemical Physics , 2007, 20(5): 518-524. doi: 10.1088/1674-0068/20/05/518-524|