Open AccessFirst-principles calculations on the structures of Wn (n=3—27) clusters
Author(s) -
林秋宝,
李仁全,
文玉华,
朱梓忠
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.181
Subject(s) - jellium , cluster (spacecraft) , binding energy , magic number (chemistry) , density functional theory , electronic structure , cluster size , materials science , atomic physics , physics , chemical physics , molecular physics , metal , condensed matter physics , computer science , quantum mechanics , metallurgy , programming language
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.