| PdSi_n(n=1～15)团簇电子结构与光谱性质的理论研究 |
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| 引用本文： | 张宇,王翀,张帅,李根全. PdSi_n(n=1～15)团簇电子结构与光谱性质的理论研究[J]. 高等学校化学学报, 2016, 0(12): 2260-2267. DOI: 10.7503/cjcu20160349 |
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| 作者姓名： | 张宇 王翀 张帅 李根全 |
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| 作者单位： | 南阳师范学院物理与电子工程学院,南阳,473061 |
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| 基金项目： | 国家自然科学基金(批准号11304167)，中国博士后科学基金(批准号20110491317，2014T70280)，河南省高校创新人才支持计划项目(批准号15HASTIT020)资助．? Supported by the National Natural Science Foundation of China(11304167)，the Postdoctoral Science Foundation of China(．20110491317，2014T70280)，the Program for Science & Technology Innovation Talents in Universities of Henan Province， China ( No．15HASTIT020)． |
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| 摘 要： | 在卡里普索(CALYPSO)结构预测的基础上,采用密度泛函理论(DFT)B3LYP方法,优化得到PdSi_n(n=1~15)团簇的基态结构,对其电子性质、红外光谱和拉曼光谱进行了讨论.结果表明,PdSi_n(n=1~15)团簇的基态构型随n值的增大由平面结构向立体结构演化;当n≤4时,PdSi_n团簇的红外与拉曼活性在450~500 cm-1范围内表现较好,当n≥5时,PdSi_n团簇的红外与拉曼活性在50~500 cm~(-1)范围内表现较好.
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| 关 键 词： | PdSin团簇 密度泛函理论 几何结构 电子性质 光谱学 |
Density Functional Theory Study of the Structural and Spectrum Properties for PdSin(n=1-15) Clusters |
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| Abstract: | The possible geometrical structure of the PdSin( n=1—15) clusters were optimized with density?functional theory( DFT) approach at B3LYP level, based on the crystal structure analysis by particle swarm optimization(CALYPSO). The electronic properties, infrared and Raman spectrum were also studied. The cal?culated results indicate that the most stable structures of PdSin clusters develop from planar to three?dimen?sional structure;when n≤4, vibrational frequencies are in a range of 450—500 cm-1;when n≥5, vibrational frequencies are in a range of 50—500 cm-1 , the strong peak modes are found almost to be an breathing vibra?tion of the Si atoms. |
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| Keywords: | PdSin cluster Density functional theory Geometrical structure Electronic property Spec-troscopy |
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