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中国物理学会期刊

SimCn (m+n≤7)团簇的密度泛函研究

CSTR: 32037.14.aps.58.3104

Density functional theory study of SimCn (m+n≤7) clusters

CSTR: 32037.14.aps.58.3104
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  • 使用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对SimCn(m+n≤7)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构. 并对最稳定结构的平均结合能(Eb),二阶能量差分(Δ2E)和能隙(Eg)等进行了理论研究. 结果表明,随着原子个数的增加,SiC二元团

     

    Possible geometrical structures and relative stability of SimCn (m+n≤7) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-31G*basis sets in this article. For the most stable isomers of SimCn (m+n≤7) clusters, the binding energy per atom (Eb), second difference in energy (Δ2E) and HOMO-LUMO gaps (Eg) et al. are analyzed. The calculated results show that: with increasing of the number of atoms the structure of SiC binary clusters transform linear into planar, and then into a three-dimensional structure. When the atomic number is less than 5, all clusters have planer structure except for Si5 and Si4C. With the increase of C atom, the average binding energy of SimCn (m+n≤7) clusters increases, which means that clusters of “rich C" are more stable than clusters of “rich Si", and Sin clusters with C doping can increase the stability. Cn, SiCn and Si2Cn clusters show clearly “odd-even" oscillation and the “magic number" effect, and Si2C,Si3C, Si5C,SiC2,Si3C2, Si4C2 and SiC4 clusters are more stable than other clusters.

     

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