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Publication Detail
hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Li SF, Li HS, Xue XL, Jia Y, Guo ZX, Zhang ZY, Gong XG
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    29/07/2010
  • Journal:
    PHYS REV B
  • Volume:
    82
  • Issue:
    3
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELASTIC BAND METHOD, SADDLE-POINTS, BASIS-SET, ADSORPTION, SURFACES, CLUSTERS, WATER, DISSOCIATION
  • Addresses:
    Li, SF
    Zhengzhou Univ
    Sch Phys & Engn
    Zhengzhou
    450052
    Peoples R China

    Univ Tennessee
    Dept Phys & Astron
    Knoxville
    TN
    37996
    USA

    Univ Sci & Technol China
    ICQD
    Hefei
    Anhui
    Peoples R China
Abstract
First-principles total energy calculations within density functional theory have been performed to study the geometric and electronic structures of Run nanoclusters of varying size n (14 <= n <= 42). Strikingly, for the size range of n = 14 to 38, the clusters always prefer a hexagonal bilayer structure with A-A stacking, rather than some of the more closely packed forms, or bilayer with A-B stacking. Such an intriguing "molecular double-wheel" form is stabilized by substantially enhanced interlayer covalent bonding associated with strong s-d hybridization. Similar A-A stacking is also observed in the ground states or low-lying isomers of the clusters composed of other hcp elements, such as Os, Tc, Re, and Co. Note that these "molecular double-wheels" show enhanced chemical activity toward H2O splitting relative to their bulk counterpart, implying its potential applications as nanocatalysts.
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