6533b7d1fe1ef96bd125d529

RESEARCH PRODUCT

Optical absorption of magnesia-supported gold clusters and nanoscale catalysts: Effects due to the support, clusters, and adsorbants

subject

description

Polarization-resolved optical spectra of magnesia-supported gold clusters ${\mathrm{Au}}_{N}∕\mathrm{Mg}\mathrm{O}$ $(N=1,2,4,8)$, bound at a surface color center ${F}_{s}$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical lines for $N=1,2$ are dominated by transitions that involve strong hybridization between gold and ${F}_{s}$ states whereas for $N=4,8$ intracluster transitions dominate. The theoretical optical spectra are sensitive to cluster structure and adsorbants (here CO and ${\mathrm{O}}_{2}$ molecules on ${\mathrm{Au}}_{8}∕{F}_{s}@\mathrm{Mg}\mathrm{O}$) which suggests polarization-resolved optical spectroscopy as a powerful tool to investigate structures and functions of chemically active, supported clusters.