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Structures, stabilities and magnetic properties of FeCon−1 (n≤16) clusters |
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| Authors: | Yan Zhang Ying-Ni DuanJian-Min Zhang Ke-Wei Xu |
| Affiliation: | a College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China b Laboratoire SPMS, École Centrale Paris, CNRS UMR 8580, 92295 Châtenay-Malabry Cedex, France c State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, PR China |
| Abstract: | Under GGA, size dependence of the geometrical structures, stabilities and magnetic properties of FeCon−1 clusters (n≤16) have been investigated together with the Con clusters for comparison using DFT within the PAW method implemented in VASP. The replaced Fe atom is favorable to occupy the surface position except for FeCo13. The peaks appeared at n=6, 9 and 11 for FeCon−1 clusters and at n=6, 9 and 12 for Con clusters on the size dependence of second difference of total energy imply that these clusters possess relatively higher stability. The magnetic moment is strongly correlated with the effective hybridization, which is closely related to the average bond length 〈d〉 and average coordination number 〈nc〉. A small change in the total charge of Fe atom in FeCon−1 clusters will lead to a relative large reverse change in the total magnetic moment of Fe atom. |
| Keywords: | Iron-Cobalt cluster Geometry Stability Magnetic property Density functional theory |
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