Eur. Phys. J. Plus (2015) 130: 26
https://doi.org/10.1140/epjp/i2015-15026-4

Regular Article

A density functional theory study on the geometrical structure and chemical reactivity of binary Au₁₂Pt cluster

¹ School of Science, Southwest University of Science and Technology, 621010, Mianyang, Sichuan, China
² College of Physics, Chongqing University, 400044, Chongqing, China

^* e-mail: liaoxu@swust.edu.cn

Received: 7 August 2014
Revised: 14 December 2014
Accepted: 7 January 2015
Published online: 10 February 2015

Abstract

An all-electron scalar relativistic calculation on the geometrical structure and reactivity of the Au₁₂Pt cluster has been performed by using the density functional theory with the generalized gradient approximation at PW91 level. The lowest energy geometry of the Au₁₂Pt cluster is generated by substituting a Pt atom for one gold atom of the Au₁₃ cluster at the highest coordinated site. Compared with pure Au₁₃ cluster, the Au₁₂Pt cluster is less stable and more reactive. The CO and O₂ molecules prefer to be adsorbed onto the Pt atom above the planes of the lowest energy geometries for Au₁₂PtCO and Au₁₂PtO₂ clusters. The impurity Pt is favorable to the adsorptions and also promotes the reactivity enhancement of the CO molecule and the O₂ molecule.