Noble gas-coinage metal interactions of (AuRn+)n (n = 1–3) series: ab initio calculations
Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, P.R. China
Received: 20 January 2013
Received in final form: 18 April 2013
Published online: 1 August 2013
Ab initio molecular orbital calculations have been carried out to investigate the structure and interaction of title series through second order Møller-Plesset perturbation method with extended basis sets. Natural bond orbital analyses clearly show that there are considerable electronic charges transferred from the Rn to Au during complexation. Topological analyses of the Laplacian, electron density difference distribution, integrated charge transfer, electron localization function, bond critical point properties and reduced density gradient are performed to explore the nature of bonding. The results show that a covalent contribution occurs in the intermediate interaction.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013