Abstract
The structural and vibrational properties of the MgO-supported gold clusters, AuN (N = 25−41), have been investigated by using the first-principles calculations. It is found that they indeed prefer the open pyramidal hollow (OPH) cages in this size range, showing distinctly different vibrational spectra from other adsorbed isomers. The spectra can provide a fingerprint signal to accurately identify their characteristic OPH structures. More interestingly, it is found that each of these OPH cages has its own breathing-like mode, whose frequency depends on cluster size, following approximately a linear variation with its inverse effective radius, which may be tested by the future Raman measurements.
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