Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters

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• 作者：K.O. Alcantar-Medina^a ; M. Herrera-Trejo^a ; A. Tlahuice-Flores^b ; S. Martinez-Vargas^c ; J. Oliva^a ; A.I. Martinez^a ; ^d ; ^{mtz.art@gmail.com} ; ^{arturo.martinez@cinvestav.mx}
• 关键词：Aluminum clusters ; Basin hopping algorithm ; Density functional theory ; Electronic localization function ; Quantum theory of atoms in molecules
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：55-63
• 全文大小：2741 K
• 卷排序：1099

文摘

Aln and AlnM clusters (n = 2–14, M = Li, Na o K) were studied. The bonding analysis revealed that the donation of charge from M to the Aln clusters depends on the clusters size. The ionic character of the AlM bonds changes with the clusters size.