Eur. Phys. J. D 61, 71-80 (2011)
https://doi.org/10.1140/epjd/e2010-00263-8

All-electron scalar relativistic calculation on the interaction between nitric monoxide and small gold cluster

¹ College of mathematics and physics, Chongqing university, Chongqing, 400044, P.R. China
² School of science, Southwest university of science and technology, Mianyang, Sichuan, 621010, P.R. China

Corresponding authors: ^a xkdkxj@yahoo.com.cn - ^b xqwang@cqu.edu.cn

Received: 22 April 2010
Revised: 21 July 2010
Published online: 5 November 2010

Abstract

An all-electron scalar relativistic calculation on Au_nNO (n = 1–10) clusters has been performed by using density functional theory with the generalized gradient approximation at the PW91 level. The small gold cluster would like to bond with nitric and the nitric monoxide molecule prefers to occupy the on-top and single fold coordination site. The Au_n structures in all Au_nNO clusters are only distorted slightly and still keep the planar structures. With the bend of Au-N-O bond, the structures of Au_nNO clusters evolve from the 2D structure to 3D structure. The most favorable adsorption between small gold cluster and nitric monoxide molecule takes place in the case that nitric monoxide molecule is adsorbed onto an odd-numbered pure Au_n cluster and becomes odd-numbered Au_nNO cluster with even number of valence electrons. The scalar relativistic effect strengthens the Au–Au, Au–N interaction and weakens the N–O interaction, appearing as the shorter Au–Au, Au–N bond-length and the longer N–O bond-length. The differences between our work and previous work are believed to be the reflection of the scalar relativistic effect.