A density functional theory study on size-dependent structures, stabilities, and electronic properties of the bimetallic MnAgm (M=Na, Li; n+m ≤ 7) clusters

doi:10.1088/1674-1056/21/8/083601

Abstract The equilibrium geometries, relative stabilities, and electronic properties of M_nAg_m(M=Na, Li; n+m≤ 7) as well as pure Ag_n, Na_n, Li_n (n≤ 7) clusters are systematically investigated by means of density functional theory. The optimized geometries reveal that for 2≤ n ≤ 7, there are significant similarities in geometry among pure Ag_n, Na_n, and Li_n clusters, and the transitions from planar to three-dimensional configurations occur at n=7, 7, and 6, respectively. In contrast, the first three-dimensional (3D) structures are observed at n+m=5 for both Na_nAg_m and Li_nAg_m cluters. When n+m ≥ 5, a striking feature is that the trigonal bipyramid becomes the main subunit of Li_nAg_m. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, second-order difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with even electronic configuration (2, 4, 6) possess weakest chemical reactivity and more enhanced stability.

Keywords: M_nAg_m (M=Na,Li) clusters density functional theory relative stability

Received: 24 October 2011
Revised: 16 November 2011
Accepted manuscript online:

PACS:	36.20.Hb	(Configuration (bonds, dimensions))
	36.40.-c	(Atomic and molecular clusters)
	36.40.Qv	(Stability and fragmentation of clusters)

Fund: Project supported by the Doctoral Education Fund of the Education Ministry of Chain (Grant No.'20100181110086) and the National Natural Science Foundation of China (Grant Nos. 11104190 and 10974138).

Corresponding Authors: Kuang Xiao-Yu
E-mail: scu??kuang@163.com

Cite this article:

Sun Hao-Ran (孙浩然), Kuang Xiao-Yu (邝小渝), Li Yan-Fang (李艳芳), Shao Peng (邵鹏), Zhao Ya-Ru (赵亚儒 ) A density functional theory study on size-dependent structures, stabilities, and electronic properties of the bimetallic M_nAg_m (M=Na, Li; n+m ≤ 7) clusters 2012 Chin. Phys. B 21 083601

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A density functional theory study on size-dependent structures, stabilities, and electronic properties of the bimetallic MnAgm (M=Na, Li; n+m ≤ 7) clusters

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A density functional theory study on size-dependent structures, stabilities, and electronic properties of the bimetallic M_nAg_m (M=Na, Li; n+m ≤ 7) clusters