| Structures,stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation |
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| 引用本文： | 张帅,蒋华龙,王萍,卢成,李根全,张萍.Structures,stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation[J].中国物理 B,2013(12):230-237. |
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| 作者姓名： | 张帅 蒋华龙 王萍 卢成 李根全 张萍 |
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| 作者单位： | Physics ＆ Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China |
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| 基金项目： | 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);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.
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| 关 键 词： | 密度泛函理论 电子特性 结构变化 稳定性 第一性原理计算 掺杂 集群系统 几何形状 |
Structures,stabilities, and electronic properties of F-doped Si_n(n= 1~12) clusters: Density functional theory investigation |
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| Zhang Shuai,Jiang Hua-Long,Wang Ping,Lu Cheng,Li Gen-Quan,Zhang Ping.Structures,stabilities, and electronic properties of F-doped Si_n(n= 1~12) clusters: Density functional theory investigation[J].Chinese Physics B,2013(12):230-237. |
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| Authors: | Zhang Shuai Jiang Hua-Long Wang Ping Lu Cheng Li Gen-Quan Zhang Ping |
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| Abstract: | FSin cluster density-functional theory geometrical structures electronic properties |
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| Keywords: | FSin cluster density-functional theory geometrical structures electronic properties |
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