A computational investigation of boron-doped chromium and chromium clusters by density functional theory

被引：0

作者：

GE GuiXianJING Qun LUO YouHua Key Laboratory of Ecophysics and Department of PhysicsNormal CollegeShihezi UniversityXinjiang China School of ScienceEast China University of Science and TechnologyShanghai China Institute of Theoretical PhysicsSchool of Physics and Information OptoelectronicsHenan UniversityKaifeng China ^{[1
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机构：

来源：

Science China(Physics,Mechanics & Astronomy) | 2010年 / Mechanics & Astronomy)2010卷 / 05期

关键词：

Crn and CrnB clusters; geometries; electronic properties;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The geometries,stabilities and electronic properties of Crn and CrnB(n=2-9) clusters have been systematically investigated by density functional theory.The results suggest that the lowest energy structures for CrnB clusters can be obtained by substituting one Cr atom in Crn+1 clusters with B atom.The geometries of CrnB clusters are similar to that of Crn+1 clusters except for local structural distortion.The second-order difference and fragmentation energy show Cr4,Cr6,Cr8,Cr3B,Cr5B and Cr8B cluster are the most stable among these studied clusters.The impurity B increases the stabilities of chromium cluster.When B is doped on the Crn clusters,cluster geometry does dominate positive role in enhancing their stability.The doped B atom does not change the coupling way of the Cr site in Crn clusters,but breaks the symmetry and the Cr atoms are no longer equivalent.The doped B atom increases the total magnetic moments of Crn in most cases.

引用

页码：812 / 817

页数：6

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