Insights into the structures, stabilities, electronic and magnetic properties of X2Aun (X = La, Y, and Sc; n = 1–9) clusters: comparison with pure gold clusters. (1st February 2017)

• Record Type: Journal Article
• Authors: Zhang, Hai-Rong; Zhao, Ya-Ru; Gao, Rui; Hu, Yan-Fei
• Is Part Of: Molecular physics. Volume 115:Number 3(2017)
• Page Start: 308
• Page End: 319
• Publication Date: 2017-02-01
• Subjects: Geometric structure -- density functional theory -- electronic property -- magnetic property; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2016.1259666
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: A systematic study of the X2 Au n (X = La, Y, Sc; n = 1–9) clusters are performed by using the density functional theory at TPSS level. The structures, stabilities, electronic, and magnetic properties are investigated in comparison with pure gold clusters. The results show that the transition points of the doped clusters from two-dimensional to three-dimensional structure are obviously earlier than gold clusters. The impurity X atoms tend to occupy the most highly coordinated position and form the largest probable number of bonds with gold atoms. In addition, the impurity atoms can strongly enhance the stabilities of gold clusters. It indicates that the impurity atoms dramatically affect the geometries and stabilities of the Au n clusters. The highest occupied molecular orbital–lowest occupied molecular orbital gap, vertical ionisation potential, and chemical hardness show that the X2 Au6 clusters have higher stabilities than the others. In La2 Au1–9, Y2 Au1–7, and Sc2 Au1–4 clusters, the charges transfer from X atoms to the Au n frames. The total magnetic moments of X2 Au n clusters exist distinctly odd–even alternation behaviours except for La2 Au4 and Sc2 Au4 clusters. Abstract :