Eur. Phys. J. D 64, 221-225 (2011)
https://doi.org/10.1140/epjd/e2011-20124-2

Regular Article

Nature of M-Ng interaction in the MNg₄²⁺ (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations

Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, P.R. China

^a e-mail: lxying@henu.edu.cn

Received: 24 February 2011
Received in final form: 18 April 2011
Published online: 17 August 2011

Abstract

Quantum chemical calculations of the structure and stability of MNg₄²⁺ (M = Cu, Ag and Au; Ng = He and Ne) series at the CCSD(T) theoretical level are performed. The interaction mechanism is investigated using the natural bond orbital (NBO) and electron density analyses. The analyses of the electron density show the weak electrostatic interaction in the system.