Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (12): 123601-123601.doi: 10.1088/1674-1056/22/12/123601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

张帅, 蒋华龙, 王萍, 卢成, 李根全, 张萍   

  1. Physics & Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China
  • 收稿日期:2013-02-20 修回日期:2013-05-28 出版日期:2013-10-25 发布日期:2013-10-25
  • 基金资助:
    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).

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

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)   

  1. Physics & Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China
  • Received:2013-02-20 Revised:2013-05-28 Online:2013-10-25 Published:2013-10-25
  • Contact: Lu Cheng E-mail:lucheng@nynu.edu.cn
  • Supported by:
    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).

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摘要： The geometries, stabilities, and electronic properties of FSin (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 FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

关键词: FSin cluster, density-functional theory, geometrical structures, electronic properties

Abstract: The geometries, stabilities, and electronic properties of FSin (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 FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

Key words: FSin cluster, density-functional theory, geometrical structures, electronic properties

中图分类号:  (Atomic and molecular clusters)

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