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Title: Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study

Abstract

The equilibrium geometric structures, relative stabilities, and electronic properties of Au{sub n}C{sup −} and Au{sub n+1}{sup −} (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{sub n−1}C{sup −} clusters is a dominant growth pattern for Au{sub n}C{sup −} clusters. In contrast to Au{sub n+1}{sup −} clusters, Au{sub n}C{sup −} 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{sub n}{sup −} host decreases with the increase of cluster size. The HOMO-LUMO gap curves show that the interaction of the C atom with Au{sub n}{sup −} clusters improves the chemical stability of pure gold clusters, except for Au{sub 3}{sup −} and Au{sub 4}{sup −} clusters. In addition, a natural population analysis shows that the charges in corresponding Au{sub n}C{sup −} clusters transfer from the Au{sub n}{sup −} host tomore » 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.« less

Authors:
; ; ; ; ;  [1]; ;  [1]
  1. Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China)
Publication Date:
OSTI Identifier:
22253162
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 139; Journal Issue: 24; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CARBON; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; GOLD; IMPURITIES; INTERACTIONS; STABILITY

Citation Formats

Yan, Li-Li, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, Wen, Hui, Gai, Yan-Bo, Zhang, Wei-Jun, Huang, Wei, and School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026. Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study. United States: N. p., 2013. Web. doi:10.1063/1.4852179.
Yan, Li-Li, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, Wen, Hui, Gai, Yan-Bo, Zhang, Wei-Jun, Huang, Wei, & School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026. Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study. United States. doi:10.1063/1.4852179.
Yan, Li-Li, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, Wen, Hui, Gai, Yan-Bo, Zhang, Wei-Jun, Huang, Wei, and School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026. Sat . "Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study". United States. doi:10.1063/1.4852179.
@article{osti_22253162,
title = {Structure, stability, and electronic property of carbon-doped gold clusters Au{sub n}C{sup −} (n = 1–10): A density functional theory study},
author = {Yan, Li-Li and Liu, Yi-Rong and Huang, Teng and Jiang, Shuai and Wen, Hui and Gai, Yan-Bo and Zhang, Wei-Jun and Huang, Wei and School of Environmental Science and Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026},
abstractNote = {The equilibrium geometric structures, relative stabilities, and electronic properties of Au{sub n}C{sup −} and Au{sub n+1}{sup −} (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{sub n−1}C{sup −} clusters is a dominant growth pattern for Au{sub n}C{sup −} clusters. In contrast to Au{sub n+1}{sup −} clusters, Au{sub n}C{sup −} 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{sub n}{sup −} host decreases with the increase of cluster size. The HOMO-LUMO gap curves show that the interaction of the C atom with Au{sub n}{sup −} clusters improves the chemical stability of pure gold clusters, except for Au{sub 3}{sup −} and Au{sub 4}{sup −} clusters. In addition, a natural population analysis shows that the charges in corresponding Au{sub n}C{sup −} clusters transfer from the Au{sub n}{sup −} 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.},
doi = {10.1063/1.4852179},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 24,
volume = 139,
place = {United States},
year = {2013},
month = {12}
}