title: Geometric and electronic properties of gold clusters doped with a single oxygen atom.
abstract: The adsorption behaviour of a single O atom on Aunqclusters (n = 1-8, q = 0, ±1) was systematically investigated by DFT calculations. Both hybrid and pure GGA functionals (B3LYP and PBE) were used to provide reliable conclusions. The most stable structures of AunOqclusters were obtained by using global optimizations with a genetic algorithm. Cationic clusters tend to become three-dimensional for large clusters, as for Au8O+. The binding of O in AunOqclusters is quite strong, especially in the anionic clusters. The O atom can be bound to one, two, or three Au atoms, obtaining nearly one electron from gold atoms. Similarities have been found between AunOqand Aun+1qin terms of geometric structures and binding energies. Frontier molecular orbitals and the distribution of unpaired spin density on the O atom were discussed, both of which have a close relationship with the activity of the clusters.
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn.
authors.forename: Xun-Lei
authors.identifier: http://orcid.org/0000-0002-9962-714X
authors.initials: XL
authors.lastname: Ding
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn.
authors.forename: Heng-Lu
authors.initials: HL
authors.lastname: Liao
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn and Research Center for Ecological Engineering and Nonlinear Science, North China Electric Power University, P. R. China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn.
authors.forename: Yi-Ming
authors.initials: YM
authors.lastname: Chen
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn.
authors.forename: Dan
authors.initials: D
authors.lastname: Wang
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn.
authors.forename: Ya-Ya
authors.initials: YY
authors.lastname: Wang
authors.affiliation: Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Changping, Beijing, 102206, P. R. China. dingxl@ncepu.edu.cn and Research Center for Ecological Engineering and Nonlinear Science, North China Electric Power University, P. R. China.
authors.forename: Hua-Yong
authors.initials: HY
authors.lastname: Zhang