Structural evolution and stabilities of negatively charged lead telluride clusters

Abstract

The equilibrium geometric structures, relative stabilities and electronic properties of negatively charged lead telluride clusters are systematically investigated using density functional theory (DFT). The result offered both vertical and adiabatic detachment energies (VDEs and ADEs) for these clusters, divulging an outline of alternating values in which odd n clusters exhibited higher values than even n clusters. Simulations found the negatively charged lead telluride clusters with even n to be thermodynamically more stable than their immediate odd n neighbors, with a consistent pattern also being found in their HOMO–LUMO (HL) gaps. Analysis of the clusters dissociation energies found at [Formula: see text] cluster to be the preferred product of the queried fragmentation processes, consistent with our finding that [Formula: see text] cluster exhibits enhanced stability. Beyond n = 12, this study showed that the negatively charged ( PbTe )nclusters in the size range n = 13 – 20, prefer two-dimensional stacking of face-sharing lead telluride cubical units, where lead and tellurium atoms possess a maximum of five-fold coordination. The preference for six-fold coordination, which is observed in the bulk, was not observed at these cluster sizes.