Eur. Phys. J. D 55, 87-91 (2009)
https://doi.org/10.1140/epjd/e2009-00214-6

Structure and stability of AgXe _n ^Z (–3, , 0, +1) clusters. Theoretical insights

¹ School of Physics and Electronics, Henan University, Kaifeng, 475004, P.R. China
² Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin, 150001, P.R. China

Corresponding author: ^a lxying@henu.edu.cn

Received: 8 March 2009
Revised: 14 May 2009
Published online: 7 August 2009

Abstract

The structure and stability of AgXe_n^Z (n=1–3, Z=-1, 0, +1) cluster series at CCSD(T) theoretical level have been investigated. It is shown that the cations are more stable and have more compact geometries than the anions and neutrals. The role of the interaction was explained using the natural bond orbital (NBO) analysis.