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
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

Density Functional Theory Study of Structure and Electronic Properties ofMgBen (n=2-12) Clusters

doi: 10.1088/1674-0068/20/05/518-524
  • Received Date: 2006-10-21
  • 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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Density Functional Theory Study of Structure and Electronic Properties ofMgBen (n=2-12) Clusters

doi: 10.1088/1674-0068/20/05/518-524

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.

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
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

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