Density functional study of AunRh (n=1-8) clusters

作者：Ji Xian Yang; Cheng Fu Wei; Jian Jun Guo^*

来源：Physica B: Condensed Matter , 2010, 405(23): 4892-4896.

DOI：10.1016/j.physb.2010.09.029

• Density functional theory
• Au-Rh clusters
• Structure
• Stability

The density functional method PW91P86 with relativistic effective core potentials (RECPs) and LANL2DZ basis set has been used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of rhodium-doped gold clusters, AunRh (n=1-8). Several low-lying isomers were determined. The results indicate that the ground-state AunRh, n=1-8, clusters have planar structures except for n=5 and 8. The stability trend of the AunRh clusters shows that the clusters with even numbers of atoms are more stable than the clusters with odd numbers of atoms, indicating that the Au5Rh cluster is a magic cluster with high chemical stability.

• 出版日期2010-12-1
• 单位绵阳师范学院; 西华大学