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中国物理学会期刊

Wn(n=3—27)原子团簇结构的第一性原理计算

CSTR: 32037.14.aps.57.181

First-principles calculations on the structures of Wn (n=3—27) clusters

CSTR: 32037.14.aps.57.181
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  • 使用密度泛函理论下的第一性原理方法,对Wn原子团簇(n=3—27)的结构特性进行了理论计算. 得到了Wn团簇(n=3—7)的最低能量结构和(n=8—27)的局域能量极小的典型结构. 使用凝胶模型,提出的电子组态1s21p61d102s21f142p63s

     

    The structural properties of Wn clusters (n=3—27) has been studied by employing the first-principles calculations based on the density functional theory. The most stable structures of clusters (n=3—7) with global energy minimum and optimized structures of clusters (n=8—27) with local energy minimum are determined. Based on the jellium model, the electronic configuration 1s21p61d102s21f142p63s23p62d104s22f143d101g181h223f14 is proposed which can explain well the electronic magic numbers and the relative stabilities of W clusters. The binding energy, the first and second differences of binding energies and the HOMO-LUMO gaps versus the number of atoms in the cluster are also analyzed, showing that W clusters become metallic very quickly with the increase of cluster size. This may also imply a quick change of bonding characters in the W clusters.

     

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