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Wn(n=3—27)原子团簇结构的第一性原理计算

林秋宝 李仁全 文玉华 朱梓忠

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Wn(n=3—27)原子团簇结构的第一性原理计算

林秋宝, 李仁全, 文玉华, 朱梓忠

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

Lin Qiu-Bao, Li Ren-Quan, Wen Yu-Hua, Zhu Zi-Zhong
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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.
    • 基金项目: 国家自然科学基金(批准号:10774124)和集美大学科研基金(批准号:C50690)资助的课题.
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  • 被引次数: 0
出版历程
  • 收稿日期:  2007-01-18
  • 修回日期:  2007-04-27
  • 刊出日期:  2008-01-15

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