Abstract:

Density functional theory (DFT) with the B3LYP method and the SDDbasis set was selected to investigate small PbmTen (m+n≤6) clusters. The geometrical structures, average binding energy per atom (Eb), dissociation energy (△Ed), and the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were analyzed. An analysis of the average binding energy per atom and the dissociation energies indicate that the Pbn and Pb-rich clusters are respectively more stable than the Ten and Te-rich clusters. The HOMO-LUMO gaps of the studied PbmTen clusters are evidently moderate and within 1.87-3.55 eV, suggesting semiconductor-like behavior. PbTe clusters are more stable than the other mixed clusters.

Key words: Density functional theory, PbmTen clusters, Geometrical structure, Average binding energy per atom, HOMO-LUMO gap, Dissociation energy