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In this study, molecular structure and electronic properties of eleven B x Li 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 (Δ 2 E), 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 x Li y (x = 1-3, y = 1-3) clusters. The results of binding energies (E b ), dissociation energy (ΔE) and the second difference in energy (Δ 2 E) show that BLi, BLi 2 first isomer, BLi 2 second isomer, B 2 Li 2 first isomer, B 2 Li 2 second isomer and BLi 3 are the most stable among all 11 molecules of B x Li y (x = 1-3, y = 1-3). The stability of B x Li 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 x Li y clusters also increases. Within each group formation of geometrical structures, the stability of B x Li y clusters changes. It is observed that they may change the capability of chemical reactions in B x Li y clusters.

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