Structural and Electronic Properties of B8, VB8, CrB8, and MnB8Nanoclusters: A DFT Study

摘要

In this research, density functional theory (DFT) calculations were performed using widely accepted B3LYP/SDD theory to investigate the structural and electronic properties of both pristine B8and transition metal (TM) (V, Cr, Mn) adsorbed B8structures. Several properties like ionization potential, total energy, zero point energy, dipole moment etc. were enhanced and HOMO-LUMO energy gap was also increased due to the adsorption of TM atoms on B8nanocluster. In terms of the binding energy, TM adsorbed structures can be ordered as $ext{CrB}_{8} > ext{MnB}_{8} > ext{VB}_{8}$ which indicates that the most stable TM adsorbed structure in our case is CrB8. Binding energy investigation for stability of the structures has been also validated by the analysis of thermodynamic parameters such as Gibbs free energy ($Delta mathrm{G}$), enthalpy ($Delta mathrm{H}$) and entropy ($Delta mathrm{S}$). Finally, global indices with chemical potential were also calculated.