Structural Transitions from Pyramidal to Fused Planar to Tubular to Core/Shell Compact in Gold Clusters: Au-n (n=21-25)
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 918453
- Report Number(s):
- PNNL-SA-57000; 5401; 25392; KC0301020; TRN: US200820%%5
- Journal Information:
- Journal of Physical Chemistry C, 111(11):4190-4198, Vol. 111, Issue 11
- Country of Publication:
- United States
- Language:
- English
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