Structure, stability and electronic properties of SrSin (n=1–12) clusters：Density-functional theory investigation

doi:10.1088/1674-1056/23/1/013601

Chin. Phys. B ›› 2014, Vol. 23 ›› Issue (1): 13601-013601.doi: 10.1088/1674-1056/23/1/013601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation

张帅, 秦怡, 马毛粉, 卢成, 李根全

Physics & Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China

收稿日期:2013-04-17 修回日期:2013-06-27 出版日期:2013-11-12 发布日期:2013-11-12
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 Natural Science Foundation of Henan Province, China (Grant Nos. 2011B140015 and 132300410290), and the Young Core Instructor Foundation of Henan Province, China (Grant No. 2012GGJS-152).

Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation

Zhang Shuai (张帅), Qin Yi (秦怡), Ma Mao-Fen (马毛粉), Lu Cheng (卢成), Li Gen-Quan (李根全)

Physics & Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China

Received:2013-04-17 Revised:2013-06-27 Online:2013-11-12 Published:2013-11-12
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 Natural Science Foundation of Henan Province, China (Grant Nos. 2011B140015 and 132300410290), and the Young Core Instructor Foundation of Henan Province, China (Grant No. 2012GGJS-152).

摘要/Abstract

摘要： Geometric structures, stabilities, and electronic properties of SrSi_n (n=1–12) clusters have been investigated using the density-functional theory within the generalized gradient approximation. The optimized geometries indicate that one Si atom capped on SrSi_n-1 structure and Sr atom capped Si_n structure for difference SrSi_n clusters in size are two dominant growth patterns. The calculated average binding energy, fragmentation energy, second-order energy difference, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital (HOMO–LUMO) gaps show that the doping of Sr atom can enhance the chemical activity of the silicon framework. The relative stability of SrSi₉ is the strongest among the SrSi_n clusters. According to the mulliken population and natural population analysis, it is found that the charge in SrSi_n clusters transfer from Sr atom to the Si_n host. In addition, the vertical ionization potential, vertical electron affinity, and chemical hardness are also discussed and compared.

关键词: SrSi_n clusters, ground state structure, stability, electronic properties

Abstract: Geometric structures, stabilities, and electronic properties of SrSi_n (n=1–12) clusters have been investigated using the density-functional theory within the generalized gradient approximation. The optimized geometries indicate that one Si atom capped on SrSi_n-1 structure and Sr atom capped Si_n structure for difference SrSi_n clusters in size are two dominant growth patterns. The calculated average binding energy, fragmentation energy, second-order energy difference, the highest occupied molecular orbital, and the lowest unoccupied molecular orbital (HOMO–LUMO) gaps show that the doping of Sr atom can enhance the chemical activity of the silicon framework. The relative stability of SrSi₉ is the strongest among the SrSi_n clusters. According to the mulliken population and natural population analysis, it is found that the charge in SrSi_n clusters transfer from Sr atom to the Si_n host. In addition, the vertical ionization potential, vertical electron affinity, and chemical hardness are also discussed and compared.

Key words: SrSi_n clusters, ground state structure, stability, 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)

张帅, 秦怡, 马毛粉, 卢成, 李根全. Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation[J]. Chin. Phys. B, 2014, 23(1): 13601-013601.

Zhang Shuai (张帅), Qin Yi (秦怡), Ma Mao-Fen (马毛粉), Lu Cheng (卢成), Li Gen-Quan (李根全). Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation[J]. Chin. Phys. B, 2014, 23(1): 13601-013601.

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Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation

Structure, stability and electronic properties of SrSi_n (n=1–12) clusters：Density-functional theory investigation

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