Abstract
Geometrical structures and corresponding vibrational spectra of neutral Au n ( n = 17 – 26 ) clusters are investigated by density-functional theory. We found their far-infrared spectra are distinctively structure-dependent, providing an efficient way to identify their structures. A new ground-state Au 23 bulk-fragment isomer is found, exhibiting also some specific low-frequency far-infrared peaks for cage-like structure.
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