Possible ground-state structure of Au26: a highly symmetric tubelike cage.
The stable tubelike Au(N) (N=26-28) has been found using the scalar relativistic all-electron density functional theory calculations, which becomes another powerful candidate for the lowest-energy Au(N), competing in energy with those space-filled structures suggested previously. Unlike the icosahedral "golden" fullerene Au32, these tubelike gold clusters may be closely related to the synthesized single-wall gold nanotubes (SWGNTs). The ground-state Au26 has a hollow tubelike 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 adding one and two more capped atoms on its one end, respectively.
Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, China. wfa@nju.edu.cn
Wei
W
Fa
Jinming
J
Dong