文献类型：期刊文献

英文题名：Structure and magnetic properties of Co₁₂X (X = Ni, Ag, Pt, Au) clusters

作者：Lu, Q. L.[1];Jiang, J. C.[2];Wan, J. G.[3,4];Wang, G. H.[3,4]

机构：[1]Anhui Univ, Sch Phys & Mat Sci, Hefei 230039, Anhui, Peoples R China;[2]E China Univ Sci & Technol, Chem & Pharmaceut Inst, Shanghai 200237, Peoples R China;[3]Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China;[4]Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

年份：2007

卷号：21

期号：30

起止页码：5091

外文期刊名：INTERNATIONAL JOURNAL OF MODERN PHYSICS B

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000251998100004)】；

语种：英文

外文关键词：bimetallic clusters; structures and magnetic properties; density functional theory; redistribution of the electrons

摘要：The ground state structures Of CO12X (X = Ni, Ag, Pt, Au) clusters are obtained by a genetic algorithm with a Gupta-like many-body potential, and further optimized using the density functional theory with generalized gradient approximation. The structures Of CO12X have a slightly distorted icosahedral pattern. The X atom is on the surface for the most stable configuration. Their total magnetic moments are O mu(B), 3 mu(B), 21 mu(B), and 22 mu(B), respectively. The reasons for the reduction of magnetism of CO12X are discussed in detail.