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Possible ground-state structure of Au26: A highly symmetric tubelike cage

2006; American Institute of Physics; Volume: 124; Issue: 11 Linguagem: Inglês

10.1063/1.2179071

1520-9032

Wei Fa, Jinming Dong,

Advanced Chemical Physics Studies

A surprising stability of the tube-like AuN (N = 26-28) has been shown using the scalar relativistic all-electron density functional theory calculations, forming another powerful candidate for the lowest-energy AuN competing with those previously suggested space-filled structures. Unlike the icosahedral "golden" fullerene Au32, these tube-like gold clusters may be closely related to the synthesized single-wall gold nanotubes (SWGNT). The ground-state Au26 has a hollow tube-like structure constructed from the (6, 0) SWGNT, yielding a high-symmetry D6d cage, based upon which the most stable Au27 and Au28 can be obtained by capped one and two atoms, respectively.