Theoretical Investigation on Molecular Structure and Electronic Properties of B_xLi_y Cluster for Lithium-Ion Batteries...

In this study, molecular structure and electronic properties of eleven B_xLi_y (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 (E_b), 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 B_xLi_y (x = 1-3, y = 1-3) clusters. The results of binding energies (E_b), 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 B_xLi_y (x = 1-3, y = 1-3). The stability of B_xLi_y (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 B_xLi_y clusters also increases. Within each group formation of geometrical structures, the stability of B_xLi_y clusters changes. It is observed that they may change the capability of chemical reactions in B_xLi_y clusters.