搜索

x
中国物理学会期刊

OsnN0,±(n=1—6)团簇几何结构与稳定性的理论研究

CSTR: 32037.14.aps.60.053601

Theoretical study of geometry structures and stability of OsnN0,±(n=1—6) clusters

CSTR: 32037.14.aps.60.053601
PDF
导出引用
  • 采用密度泛函理论(DFT)中的B3LYP方法,在Lanl2dz基组水平上对(OsnN)0,±(n=1—6)团簇的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合能(Eb) 、二阶能量差分(Δ2En) 、解离能(Ed)和能隙(Eg)进行了理论研

     

    The possible geometrical and electronic structures of (OsnN)0, ±(n=1—6) clusters are optimized by using the density functional theory (B3LYP) at the LANL2DZ level. For the ground state structures of (OsnN)0,±(n=1—6) clusters, the average binding energies, second finite differences, dissociation energies and energy gaps are analyzed. The calculated results show that there are many different isomerides in (OsnN)0,±(n=1—6) clusters. With the increase of number of atoms, the N atom tend to the peripheral endpoint; the clusters show "odd - even" oscillation and "magic number" effect. The cluster is more stable when the number of atoms is even than odd. It was found that the Os3N+ and Os5N+ clusters are the most stable and n=4 clusters is the least stable, yet the stability of (OsnN)0,±(n=1—6) clusters have increased significantly than pure osmium clusters.

     

    目录

    /

    返回文章
    返回