Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 123102-123102.doi: 10.1088/1674-1056/22/12/123102
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
张秀荣a, 张福星b, 陈晨b, 袁爱华c
Zhang Xiu-Rong (张秀荣)a, Zhang Fu-Xing (张福星)b, Chen Chen (陈晨)b, Yuan Ai-Hua (袁爱华)c
摘要: The structure and magnetic properties of Osn (n=11~22) clusters are systematically studied by using density functional theory (DFT). For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital (HOMO)–the lowest unoccupied molecular orbital (LUMO) gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18~22 the value approximates to zero, due to the difference of electron transfer.
中图分类号: