Density functional study of structural and electronic properties of Al_nAs (1 鈮?#xa0;n 鈮?#xa0;15) clusters

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• 作者：Ling Guo ^{gl-guoling@163.com}
• 关键词：AlnAs cluster ; DFT theory ; Stability
• 刊名：Journal of Alloys and Compounds
• 出版年：2012
• 期刊代码：45_09258388
• 类别：ms
• 出版时间：25 June, 2012
• 卷：527
• 期：Complete
• 页码：197-203
• 文件大小：553 K

摘要

Energetically low-lying equilibrium geometric structures of Al_nAs (n = 1-15) clusters obtained by an all-electron linear combination of atomic orbital approach, within spin-polarized density functional theory, are reported. The binding energy, dissociation energy, and stability of these clusters are studied with the three-parameter hybrid generalized gradient approximation (GGA) due to Becke-Lee-Yang-Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static dipole polarizabilities are calculated for the ground-state structures within the same method. The growth pattern for Al_nAs (n = 1-15) clusters is As-substituted the surface atom of Al_n+1 clusters and it keeps the similar frameworks of the most stable Al_n+1 clusters except for Al_nAs (n = 7, 8, and 15) clusters. The odd-even oscillations in the dissociation energy, the second differences in energy, the HOMO-LUMO gaps, the electron affinity, and the hardness are more pronounced. The stability analysis based on the energies clearly shows the clusters with an even number of valence electrons are more stable than clusters with odd number of valence electrons.