| Theoretical Study on the Structure and Stability of Si4X（X=Li, Be, B, C, N, O, F） Clusters |
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| 引用本文： | 孙仁安,李钠,张旭.Theoretical Study on the Structure and Stability of Si4X（X=Li, Be, B, C, N, O, F） Clusters[J].结构化学,2004,23(12):1383-1387. |
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| 作者姓名： | 孙仁安 李钠 张旭 |
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| 作者单位： | College of Chemistry and Chemical Engineering，Liaoning Normal University，Dalian 116029，China |
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| 基金项目： | This work was supported by the Foundation of Education Committee of Liaoning Province (990321076) |
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| 摘 要： | 1 INTRODUCTION Silicon is an important kind of semiconductormaterial having been used to produce many sorts ofapparatus, digital and linear integrated circuit andLarge Scale Integrated circuit (LSI), and its clustershave drawn many scientists’ atten…
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| 关 键 词： | 结构研究 稳定性 Si4X簇化合物 密度函数理论 半导体材料 |
Theoretical Study on the Structure and Stability of Si4X (X = Li, Be, B, C, N, O, F) Clusters |
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| Institution: | College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China |
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| Abstract: | The density functional theory B3LYP/6-311g^* method is used in the geometry optimization and frequency calculation on Si4X (X=Li, Be, B, C, N, O, F) clusters. The equilibrium structures of these clusters are quasi-trigonal bipyramidal structures with C2v symmetry. The periodicity of their thermal stabilities and vibration spectra has been discussed. The influence of the inserted second period element impurities for the structures and stabilities of the Si5 clusters have also been investigated. |
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| Keywords: | Si clusters theoretical study density functional theory |
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