Theoretical Investigation on Molecular Structure and Electronic Properties of BxLiy Cluster for Lithium-Ion Batteries with Quantum ESPRESSO Program

Abstract

In this study, molecular structure and electronic properties of eleven BxLiy (x = 1–3, y = 1–3) clusters are examined using the Perdew, Burke and Ernezerhof (PBE) method in the Quantum ESPRESSO program. Three main groups, consisting of two atoms, three atoms and four atoms, are selected as the starting points. The stable configurations, their binding energies per atom (Eb), dissociation energy (ΔE), and the second difference in energy (Δ2E), HOMO-LUMO (HOMO: Highest Occupied Molecular Orbital LUMO: Lowest Occupied Molecular Orbital) gaps, total energy, frequency, force on atom, point group, bond length, density of state (DOS) and band structures are investigated for BxLiy (x = 1–3, y = 1–3) clusters. The results of binding energies (Eb), dissociation energy (ΔE) and the second difference in energy (Δ2E) show that BLi, BLi2 first isomer, BLi2 second isomer, B2Li2 first isomer, B2Li2 second isomer and BLi3 are the most stable among all 11 molecules of BxLiy (x = 1–3, y = 1–3). The stability of BxLiy (x = 1–3, y = 1–3) clusters depend on both the formation of geometrical structures on the number of Li atoms. As the number of Li atoms in the group increases, the stability of BxLiy clusters also increases. Within each group formation of geometrical structures, the stability of BxLiy clusters changes. It is observed that they may change the capability of chemical reactions in BxLiy clusters.