Density Functional Theory Study of Structure and Electronic Properties ofMgBen (n=2-12) Clusters |
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Authors: | Gui-xian Ge Yu-li Yan Feng-zhu Ren Xue-ling Lei Zhi Yang Wen-jie Zhao Qin-lin Wang You-hua Luo |
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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. |
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Keywords: | DFT MgBen cluster Equilibrium geometry Electronic property |
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