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Theoretical Study on Au-Doped Ge Semiconductor Clusters

Structure, electronic property, aromaticity and vibrational frequency of medium-sized Au-doped germanium clusters were systematically explored using the density-functional theory (DFT) in conjunction with the LanL2DZ basis set. Our results show that the endohedrally Au-doped cagelike structures are energetically preferred. The p- and d-states in endohedral Au atom mainly contribute to the chemical bonding at around −6.5 and −10.6 eV for the AuGe10 and AuGe12 clusters. Moreover, the cage aromaticity appears to be an important determination of the electronic stability of the two clusters, reflected by negative nucleus-independent chemical shifts (NICS) values. The theoretical work will be useful and helpful for the understanding in the further application, i.e., cluster-assembled optoelectronic nanomaterials.