文献类型：期刊文献

英文题名：Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO) n clusters

作者：Ge, Guixian[1]; Jing, Qun[1]; Luo, Youhua[2,3]

机构：[1] 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

年份：2009

卷号：52

期号：5

起止页码：734

外文期刊名：Science in China, Series G: Physics, Mechanics and Astronomy

收录：EI(收录号：20092012079511)

语种：英文

外文关键词：Atoms - Silver compounds - Density functional theory - Electronic properties - Silver - Chemical bonds

摘要：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 n4, 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. ? 2009 Science in China Press and Springer-Verlag GmbH.