Structural, Electronic and Magnetic Properties of ConO (n = 2～10) Clusters: A Density Functional Study

摘要: The structural, electronic, and magnetic properties of ConO (n = 2～10) clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on ConO (n = 2～10) clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state ConO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.