A density functional study for the isomers of germanium clusters Ge-11

Fourteen models of germanium clusters Gel, have been designed by using molecular graphics software, Ilk and the geometry optimization and calculation on vibrational frequency been carried out by means of B3LYP density functional method. Most of the germanium atoms can be in three-, four-, five- and six-fold. According to the total energies, the most stable Gel, isomer has been predicted. The structures derived from bicapped square antiprism in configuration are lower in total energy, while those from triangle prism are less stable. The structures containing center atom or shared edge are higher in total energy and unstable