Search

The lowest energy structures of Au and AuNi ( = 2-9) clusters have been researched using the CALYPSO structure searching method in conjunction with the density functional theory. It is found that the most stable structures of Au, Au8Ni and Au9Ni clusters reported by Tang et al. [C. M. Tang, X. X. Chen and X. D. Yang, Int. J. Mod. Phys. B 28, 1450138 (2014)] are low-lying isomers. The correct ground states and vibrational spectra are given in this paper. [ABSTRACT FROM AUTHOR]

Abstract: Nickel-doped gold cluster anions, Au n Ni− (n =1–5), were investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible stable geometrical configurations with their electronic states are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of the anionic clusters is compared to that of neutral clusters. Our results show that the one excess electron is strong enough to modify the known growth pattern and stability trend of the neutral Au n Ni clusters, and indicate that the stability and electron affinity of the clusters alter with odd-even oscillations as a function of the number of gold atoms. [Copyright &y& Elsevier]

Abstract: Ab initio method based on density-functional theory has been used to investigate the Au n Pd− (n=1–5) cluster anions. The possible stable geometrical configurations with their electronic states are determined, and the energy gaps between the HOMO and LUMO of the ground states are investigated. Our results show that the one excess electron is strong enough to modify the known growth pattern of the neutral Au n Pd clusters, and indicate that the larger is the Au n Pd cluster, the smaller are the distortions by the one excess electron. [Copyright &y& Elsevier]