| (AB)8(AB=BN，AlP，GaAs，InSb)团簇环状结构与性质的密度泛函理论研究 |
| Density Functional Theory Study on the Ring-like Structure and Properties of (AB)8 Clusters (AB=BN, AlP, GaAs, InSb) |
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| 摘要: 用杂化密度泛函B3LYP方法研究了(AB)8(AB=BN，AlP，GaAs，InSb)团簇环形结构的平衡几何构型、电子结构、振动特性以及极化率。计算结果表明，(AB)8团簇的双层环状结构中，每个A(B)原子都与3个B(A)原子成键，且Ⅴ族元素的原子比Ⅲ族元素的原子更接近团簇中心，(BN)8、(AlP)8、(GaAs)8、(InSb)8的平均极化率依次增大，IR和Raman谱峰发生红移。另外，讨论了热力学稳定性和动力学稳定性的变化。 |
| 关键词: 团簇 结构与性质 密度泛函理论 |
| 基金项目: |
| Abstract: The geometries, electronic structures, vibrational properties and polarizabilities of the ring-like (AB)8 (AB=BN, AlP, GaAs, InSb) clusters were studied by using the hybrid density functional theory (B3LYP). The calculated results show that the optimized geometries of (AB)8 clusters are double layer structures, every A(B) atom binds to 3 B(A) atoms, the A atoms are closer to the center of the cluster than B atoms. The average polarizabilities of (BN)8, (AlP)8, (GaAs)8 and (InSb)8 are increase in order, the primary frequnecy of IR and Raman spectra has red shift, and the thermodynamical stability and dynamical stability are also discussed. |
| Keywords: cluster structure and properties density functional theory |
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| 张材荣,陈宏善,陈玉红,冯旺军,许广济.(AB)8(AB=BN，AlP，GaAs，InSb)团簇环状结构与性质的密度泛函理论研究[J].无机化学学报,2006,22(6):1038-1042. |
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