Structures, stabilities, and electronic properties of F-doped Sin (n=1～12) clusters：Density functional theory investigation

doi:10.1088/1674-1056/22/12/123601

Abstract The geometries, stabilities, and electronic properties of FSi_n (n=1～12) clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO (highest occupied molecular orbital–lowest unoccupied molecular orbital) gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSi_n cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSi_n clusters.

Keywords: FSi_n cluster density-functional theory geometrical structures electronic properties

Received: 20 February 2013
Revised: 28 May 2013
Accepted manuscript online:

PACS:	36.40.-c	(Atomic and molecular clusters)
	36.40.Qv	(Stability and fragmentation of clusters)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304167 and 51374132), the Postdoctoral Science Foundation of China (Grant No. 20110491317), the Young Core Instructor Foundation of Henan Province, China (Grant No. 2012GGJS-152), and the Natural Science Foundation of Henan Province, China (Grant Nos. 132300410209 and 132300410290).

Corresponding Authors: Lu Cheng
E-mail: lucheng@nynu.edu.cn

Cite this article:

Zhang Shuai (张帅), Jiang Hua-Long (蒋华龙), Wang Ping (王萍), Lu Cheng (卢成), Li Gen-Quan (李根全), Zhang Ping (张萍) Structures, stabilities, and electronic properties of F-doped Si_n (n=1～12) clusters：Density functional theory investigation 2013 Chin. Phys. B 22 123601

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Structures, stabilities, and electronic properties of F-doped Sin (n=1～12) clusters：Density functional theory investigation

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Structures, stabilities, and electronic properties of F-doped Si_n (n=1～12) clusters：Density functional theory investigation