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

Science china(physics,Mechanics & Astronomy) 2010年第5期53卷 812-817页

作者： ge guixian1,jing qun1 & luo youhua2,3 1 key laboratory of ecophysics and department of physics,normal college,shihezi university,xinjiang 832003,china 2 School of Science,East china university of Science and Technology,Shanghai 200237,china 3 Institute of Theoretical physics,School of physics and Information Optoelectronics,Henan university,Kaifeng 475004,china key laboratory of ecophysics and department of physics Normal College Shihezi University Xinjiang China School of Science East China University of Science and Technology Shanghai China Institute of Theoretical physics School of Physics and Information Optoelectronics Henan University Kaifeng China

The geometries,stabilities and electronic properties of Crn and CrnB(n=2-9) clusters have been systematically investigated by density functional *** results suggest that the lowest energy structures for CrnB clusters can be obtained by substituting one Cr atom in Crn+1 clusters with B *** geometries of CrnB clusters are similar to that of Crn+1 clusters except for local structural *** second-order difference and fragmentation energy show Cr4,Cr6,Cr8,Cr3B,Cr5B and Cr8B cluster are the most stable among these studied *** impurity B increases the stabilities of chromium *** B is doped on the Crn clusters,cluster geometry does dominate positive role in enhancing their *** 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 *** doped B atom increases the total magnetic moments of Crn in most cases.

关键词： Crn and CrnB clusters geometries electronic properties

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Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)_n clusters

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Science china(physics,Mechanics & Astronomy) 2009年第5期52卷 734-741页

作者： ge guixian1, jing qun1 & luo youhua2,3 1 key laboratory of ecophysics and department of physics, normal college, shihezi university, shihezi 832003, china 2 School of Science, East china university of Science and Technology, Shanghai 200237, china 3 Institute for Theoretical physics, Henan university, Kaifeng 475004, china key laboratory of ecophysics and department of physics Normal College Shihezi University Shihezi China School of Science East China University of Science and Technology Shanghai China Institute for Theoretical physics Henan University Kaifeng China

Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO)4 and Ag(MgO)6 are the most stable among studied clusters.

关键词： Ag (MgO)_n clusters geometries electronic properties

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