Eur. Phys. J. D 58, 125-129 (2010)
https://doi.org/10.1140/epjd/e2010-00057-0

Interplay between geometrical and electronic stability of neutral and anionic Cu₁₃ clusters: a first-principles study

¹ Institute for Nanobiomedical Technology and Membrane Biology, West-China Hospital, Sichuan University, 610041, Chengdu, P.R. China
² Dyeing and Chemistry Department of Chengdu Textile College, 611731, Chengdu, P.R. China

Corresponding author: myang@scu.edu.cn

Received: 14 December 2009
Revised: 4 February 2010
Published online: 9 March 2010

Abstract

DFT and MP2 calculations were performed to compare the relative stability of neutral and anionic Cu₁₃ isomers. Unlike some other 13-atom transition metal clusters, both the neutral and anionic icosahedral Cu₁₃ clusters were found less stable than their layered isomers, resulting from stronger inter-layer bonding in the layered structures. A comparative analysis on the electronic configurations of Cu₁₃, Na₁₃ and Sc₁₃ reveals weak d-s-p hybridization in the Cu₁₃ isomers, similar to the weak s-p hybridization in Na₁₃, but in contrast to the strong s-d hybridization in Sc₁₃. The computed ionization potential of the most stable neutral Cu₁₃ and the vertical detachment energy of the most stable anionic Cu₁₃ are in good agreement with the measurements.