Structure and magnetic properties of cobalt doped () clusters

• DOI: 10.1016/j.physleta.2007.01.093
• Publication Date: 2007-04-02T07:12:44Z
• Authors: Jianguang Wang; Jijun Zhao; Li Ma; Baolin Wang; Guanghou Wang
• Keywords: 02 engineering and technology; 0210 nano-technology

Abstract The structure and magnetic properties of cobalt doped Sin ( n = 2 – 14 ) clusters have been systematically studied using density functional theory (DFT). For each cluster size, extensive search of the lowest-energy structure has been conducted by considering a number of structural isomers. The equilibrium site of the Co atom in the ground-state structures of SinCo clusters gradually moves from convex, surface, to interior sites as the number of Si atom increases from 2 to 14. Starting from Si10Co, Co atom is fully encapsulated by the Si outer cages. The magnetic moment of Co atom in SinCo clusters is completely quenched at n = 7 , due to charge transfer and strong hybridization between 4s and 3d states of Co and 3s and 3p states of Si.