Journal article

A density functional theory study of the Au₇Hn (n = 1–10) clusters

  • Zhang, Meng Department of Physics, East China University of Science and Technology, Shanghai, China
  • He, Li-Ming Department of Physics, East China University of Science and Technology, Shanghai, China
  • Zhao, Li-Xia Department of Physics, East China University of Science and Technology, Shanghai, China
  • Feng, Xiao-Juan Department of Physics, East China University of Science and Technology, Shanghai, China
  • Cao, Wei Department of Physics, University of Fribourg, Switzerland
  • Luo, You-Hua Department of Physics, East China University of Science and Technology, Shanghai, China
Show more…
    03.07.2009
Published in:
  • Journal of Molecular Structure: THEOCHEM. - 2009, vol. 911, no. 1-3, p. 65-69
English The geometries, electronic, and magnetic properties of the Au₇Hn (n = 1–10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au₇ on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au₇ structure. The Au₇H₇ cluster is much higher stability than the neighboring clusters. The pronounced even–odd alternation of the magnetic moments is observed in the Au₇Hn systems indicating Au₇Hn clusters possess tunable magnetic properties by adding even or odd number of H atoms.
Faculty
Faculté des sciences
Department
Physique
Language
  • English
Classification
Physics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301225
Statistics

Document views: 5 File downloads:
  • cao_dft.pdf: 4