Structural, stability, and vibrational properties of BinPm clusters

Abstract

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III–V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral Bi[Formula: see text]P[Formula: see text] (n + m [Formula: see text] 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gaps confirm that all four-atom structures of Bi[Formula: see text]P[Formula: see text] clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.