Structure and magnetic properties of Osn (n=11～22) clusters

doi:10.1088/1674-1056/22/12/123102

Abstract The structure and magnetic properties of Os_n (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 Os_n clusters. The magnetic moments of Os_n clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.

Keywords: density functional theory Os_n clusters structure magnetic properties

Received: 09 March 2013
Revised: 25 April 2013
Accepted manuscript online:

PACS:	31.15.E-
	36.40.Cg	(Electronic and magnetic properties of clusters)
	36.20.Hb	(Configuration (bonds, dimensions))
	36.40.-c	(Atomic and molecular clusters)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51072072).

Corresponding Authors: Zhang Xiu-Rong
E-mail: zh4403701@126.com

Cite this article:

Zhang Xiu-Rong (张秀荣), Zhang Fu-Xing (张福星), Chen Chen (陈晨), Yuan Ai-Hua (袁爱华) Structure and magnetic properties of Os_n (n=11～22) clusters 2013 Chin. Phys. B 22 123102

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Structure and magnetic properties of Osn (n=11～22) clusters

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Structure and magnetic properties of Os_n (n=11～22) clusters