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We present density functional studies of the geometric and electronic structures of a gold cluster compound Au25(PH3)10(SCH3)5Cl22+. The cluster has a unique geometric structure consisting of two icosahedral Au13 clusters bridged by methanethiolates sharing a vertex gold atom and terminated by chlorine atoms. This structure is very close to the biicosahedral gold cluster Au25(PPh3)10(SC2H5)5Cl22+ reported in a recent experiment. We further demonstrate that a vertex-sharing triicosahedral gold cluster Au37(PH3)10(SCH3)10Cl2+ is also achieved through bridging with the methanethiolates. A comparison between the absorption spectra of the bi- and triicosahedral clusters shows that the new electronic levels due to each oligomeric structure appear sequentially, whereas other electronic properties remain almost unchanged compared to the individual icosahedral Au13 cluster.
Nobusada et al. (Wed,) studied this question.