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 AuGen(12) 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.