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中国物理学会期刊

Bn(n=2—15)团簇的几何结构和电子性质

CSTR: 32037.14.aps.58.5355

Geometry and electronic properties of Bn(n=2—15) clusters

CSTR: 32037.14.aps.58.5355
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  • 应用密度泛函理论中的B3LYP方法计算并分析了不同生长模式下Bn(n=2—15)团簇的几何结构及电子性质. 同时,比较和讨论了不同生长模式下硼团簇的原子束缚能、能级间隙和第一电离势. 研究表明:直线构型稳定性最低,金属性较强,尤其在n=8时能隙仅有0.061 eV,说明该团簇已具有金属特征. 平面或准平面构型稳定性最高,非金属性强. 立体构型的稳定性与金属性介于直线和平面构型之间. 另外,还讨论了基态团簇的束缚能、能量二阶差分、能级间隙和第一电离势随团簇尺寸的变化,结果表明B12与B14是幻数团簇.

     

    The geometry and electronic properties of Bn (n=2—15) clusters with different growth pattern were calculated and analyzed by using the density functional theory at B3LYP level. The energy gap, first ionization potential and binding energy per atom of boron clusters were also discussed. The results show that linear structures are unstable and are strongly metallic, especially for n=8, which has an energy gap as low as 0.061 eV, indicating the metallic characteristic. Planar and quasi-planar structures are most stable and weak in metallicity. The stability and metallicity of tree-dimensional structures are intermediate between those of the linear and the planar or quasi-planar structures. Furthermore, we also analyzed the electronic properties of ground-state clusters, including the binding energy per atom, second difference in energy, energy gap and the first ionization potential. The results show that B12 and B14 are magic-number clusters.

     

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