Theoretical investigation of stabilities and interactions of AuNe_n^Z (n = 1–3, Z = −1, 0, +1) clusters

Abstract

The structures and stabilities of (n = 1–3, Z = −1, 0, +1) clusters have been investigated at CCSD(T) theoretical level. It is shown that the cations have compact structures and enhanced stabilities compared with anions and neutrals. The nature of the interaction is explored using the natural bond orbital, population and electron density analysis.

Keywords:

• AuNe _n ^Z (n = 1–3, Z = −1, 0, +1) cluster
• structure and stability
• population
• NBO analysis
• electron density

Acknowledgement

Financial support from the National Science Foundation of China under Grant No. 10804027 is gratefully acknowledged.