Structures, Stabilities, and Electronic Properties for Rare-Earth Lanthanum Doped Gold Clusters

作者：Zhao Ya Ru^*

来源：Zeitschrift fur Naturforschung Section A-A Journal of Physical Sciences, 2015, 70(2): 91-99.

DOI：10.1515/zna-2014-0160

• Density Functional Theory
• La-Au Cluster
• Property
• Structure

The structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La2Aun (n = 1-9) and pure gold Au-n (n <= 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La2Aun clusters favour the 3D structure at n >= 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La2Au6 isomer possesses higher stability for small-sized La2Aun clusters (n = 1-9). The charges in the La2Aun clusters transfer from La atoms to the Aun host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La2Aun clusters exhibits a sequence of La-La bond > La-Au bond > Au-Au bond.

• 出版日期2015-2
• 单位宝鸡文理学院