We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Aun- in the size range of n ) 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au20, the pyramid-based structures are found to be competitive for n ) 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n ) 21-24, namely, the fused-planar and the hollow-tubular structures. At n ) 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n ) 25, a structural transition from hollowtubular to core/shell compact structure is observed.
Revised: September 16, 2010 |
Published: March 22, 2007
Citation
Bulusu S., X. Li, L.S. Wang, and X. Zeng. 2007.Structural Transitions from Pyramidal to Fused Planar to Tubular to Core/Shell Compact in Gold Clusters: Au-n (n=21-25).Journal of Physical Chemistry C 111, no. 11:4190-4198.PNNL-SA-57000.doi:10.1021/jp068897v