Geometric structures, electronic properties, and vibrational frequencies of small tellurium clusters

Geometries, energetics, and vibrational frequencies of Te-n(nless than or equal to8) clusters are systematically investigated using the methods based on density-functional theory with the generalized gradient approximation. The geometries of the global minima of Te-n(nless than or equal to8) are proposed in terms of calculated atomic average binding energies of the isomers, which are the same shapes as those of Se-n(nless than or equal to8). The proposed lowest-energy geometries of Te-n(nless than or equal to8) are also supported by the agreement of calculated fragmentation pathways of Te-n(+)(nless than or equal to8) with measurement. Moreover, we predicted all of the vibrational frequencies of Te-n(nless than or equal to8) with low energy. The evaluated vibrational modes of several isomers match the related vibrational frequencies from experiment very well.