Computational study of GanAsm (m + n = 2–9) clusters using DFT calculations

Abstract

Gallium arsenide is a semiconductor compound with well-known properties in its bulk phase. Theoretical works explain some of the properties of this material at a cluster scale; nevertheless, more research is required to fully understand these systems. In this work, we used the density functional theory (DFT) formalism, specifically the PBE functional and the TZ2P basis set for the study of structural, electronic, and chemical properties of GanAsm (m + n = 2–9) clusters in the gas phase, for all possible compositions. Our study reveals that the structural and electronic properties in GanAsm clusters present a size and composition dependence, with a size range within 3–10 A. Even/odd behavior is observed in most electronic and chemical properties of the clusters. The even/odd behavior is related to the electronic close shell structure of the system. It is found that the predominance of arsenic atoms in the GanAsm clusters generate comparatively more stable molecules, with lower binding energies per atom, higher hardness values, ionization potentials, and GapHOMO-LUMO.