Affiliation:
1. School of Chemistry and Materials Science, Shanxi Normal University, Shanxi Linfen 041004, China
Abstract
Equilibrium geometries, relative stabilities, electronic stabilities and magnetic properties of Co[Formula: see text]Sn ([Formula: see text] = 1–12) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. The results indicated that the lowest-energy structures of Co[Formula: see text]Sn ([Formula: see text] = 1–5, 7, 9 and 10) clusters are similar to those of corresponding Co[Formula: see text] clusters. As for Co6Sn, Co8Sn, Co[Formula: see text]Sn and Co[Formula: see text]Sn clusters, the most stable structures give rise to a geometry reconstruction. In the low-lying structures of Co[Formula: see text]Sn ([Formula: see text] = 1–12) clusters, tin impurity prefers to occupy the external site. The second-order difference energy of the ground-state Co[Formula: see text]Sn ([Formula: see text] = 1–12) clusters shows a pronounced odd–even oscillation with the number of Co atoms, and the clusters exhibit higher stability at [Formula: see text] = 5. Compared with corresponding pure Co[Formula: see text] clusters, the total magnetic moment of the Co[Formula: see text]Sn clusters reduces with 1, 3 and 5 [Formula: see text], respectively. The different magnetic changes of the tin doped Co clusters are analyzed in detail based on the magnetism coupling, density of state and hybridization between cobalt and tin atoms.
Funder
National Natural Science Foundation of China
Natural Science Foundation of Shanxi province
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
1 articles.
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