title: Structure, stability, and electronic property of carbon-doped gold clusters Au(n)C- (n = 1-10): a density functional theory study.
abstract: The equilibrium geometric structures, relative stabilities, and electronic properties of Au(n)C(-) and Au(n+1)(-) (n = 1-10) clusters are systematically investigated using density functional theory with hyper-generalized gradient approximation. The optimized geometries show that one Au atom capped on Au(n-1)C(-) clusters is a dominant growth pattern for Au(n)C(-) clusters. In contrast to Au(n+1)(-) clusters, Au(n)C(-) clusters are most stable in a quasi-planar or three-dimensional structure because C doping induces the local non-planarity while the rest of the structure continues to grow in a planar mode, resulting in an overall non-2D configuration. The relative stability calculations show that the impurity C atom can significantly enhance the thermodynamic stability of pure gold clusters. Moreover, the effect of C atom on the Au(n)(-) host decreases with the increase of cluster size. The HOMO-LUMO gap curves show that the interaction of the C atom with Au(n)(-) clusters improves the chemical stability of pure gold clusters, except for Au3(-) and Au4(-) clusters. In addition, a natural population analysis shows that the charges in corresponding Au(n)C(-) clusters transfer from the Au(n)(-) host to the C atom. Meanwhile, a natural electronic configuration analysis also shows that the charges mainly transfer between the 2s and 2p orbitals within the C atom.
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Li-Li
authors.initials: LL
authors.lastname: Yan
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Yi-Rong
authors.initials: YR
authors.lastname: Liu
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Teng
authors.initials: T
authors.lastname: Huang
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Shuai
authors.initials: S
authors.lastname: Jiang
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Wen
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Yan-Bo
authors.initials: YB
authors.lastname: Gai
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Wei-Jun
authors.initials: WJ
authors.lastname: Zhang
authors.affiliation: Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Huang