Eur. Phys. J. D 41, 513-517 (2007)
https://doi.org/10.1140/epjd/e2006-00253-5

Structures and magnetic properties of Au_nTi₂⁺ (n ≤ 7) clusters

¹ Key Laboratory for Advanced Materials and Rhelogical Properties of Ministry of Education, Institute of Modern Physics, Xiangtan, 411105, China
² College of science, Nanjing University of Aeronautics and Astronautics, Jiangsu, 210016, China
³ Department of Physics, Fudan University, Shanghai, 200433, China

Corresponding author: ^a xhyan@nuaa.edu.cn

Received: 15 May 2006
Revised: 26 September 2006
Published online: 17 November 2006

Abstract

Base on the density-functional theory, the structural and magnetic properties of Au_nTi₂⁺ (n ≤ 7) clusters are investigated. The two titanium atoms form a dimer in the gold clusters. The second-order energy differences and HOMO-LUMO gap provide a clear explanation of the abundance peaks and odd-even staggering observed recently in photofragmentation experiments. The magnetism of Au_nTi₂⁺ cluster shows an odd-even effect when n increases from 1 to 4 and drops to zero at n=5 and 7. The local magnetic moment and charge partition of Ti 4s, 3d orbitals are discussed. The peculiar magnetic properties are related to the structures and the hybridization between the Au 5d, 6s states and Ti 3d, 4s states.