中文摘要：

The geometric structures,electronic and magnetic properties of the 3d transition metal doped clusters Pd12M(M=Sc-Ni) are studied using the semi-core pseudopots density functional theory.The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron.The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers.The energy gap shows that Pd12M cluster is partly metallic.Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd12M cluster.The magnetic moment of Pd12M varies from 0 to 5 μB,implying that it has a potential application in new nanomaterials with tunable magnetic properties.

英文摘要：

The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd12M （M = Sc-Ni） are studied using the semi~core pseudopots density functional theory. The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron. The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers. The energy gap shows that Pd12M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pdl2M cluster. The magnetic mo- ment of Pd12M varies from 0 to 5 μB, implying that it has a potential application in new nanomaterials with tunable magnetic properties.