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.
Highlights
Depletion of fossil energy resources together with severe air pollution are the main reasons why the present world requires a sustainable green energy strategy
The number of Li atoms affects the stability of the cluster, i.e., as the number of Li atoms increases, the total energy of the cluster increases, while the HOMO–LUMO energy gap decreases. These results show that while the stability of the cluster reduces, the probability of the reactivity for www.mdpi.com/journal/molecules the number of Li atoms affects the stability of the cluster, i.e., as the number of Li atoms increases, the total energy of the cluster increases, while the HOMO–LUMO energy gap decreases
The Bx Liy (x = 1–3, y = 1–3) clusters were examined using the PBE method in the Quantum ESPRESSO program using the Chemcraft graphical program for all our clusters. The stable configurations, their binding energies per atom (Eb ), dissociation energy (∆E), the second difference in energy (∆2 E), HOMO-LUMO gaps, total energy, frequency, force on atom, point group, bond length, density of state (DOS) and band structures were investigated for these Bx Liy (x = 1–3, y = 1–3) clusters
Summary
Depletion of fossil energy resources together with severe air pollution are the main reasons why the present world requires a sustainable green energy strategy. Lithium is the lightest metal under normal conditions, and it is a member of alkali metals on the periodic table It is the best point for a theoretical understanding the physical and chemical properties of metal clusters. All of them are fragile and stable in the air From this point of view, Meden et al computed structures and energetics of the boron-lithium clusters at the SCF/6-31G (d) level [22]. The theoretical investigations on structures, bonding and stabilities of hyperlithiated borides were reported by Nguyen et al [23,24] They found BLi6 clusters to be most stable among BLin clusters on the basis of B3LYP cohesive energies of Li and Li2 elimination reactions.
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