Abstract :
The realistic structures of pristine, Ti and Cr substituted β-MnO2 nanostructures are optimized and simulated
precisely with the help of density functional theory method along with the selection of B3LYP/LanL2DZ basis set.
Using chemical hardness, formation energy and chemical potential, structural stability of β-MnO2 nanostructures are
discussed. Dipole moment and point symmetry of pristine, Ti and Cr substituted β-MnO2 nanostructures are
investigated. The electronic properties of β-MnO2 nanostructures are studied in terms of electron affinity, ionization
potential and HOMO-LUMO gap. The present work improves the electronic properties and structural stability of
β-MnO2 nanostructure with the influence of Ti and Cr atom.
Keyword :
β-MnO2, HOMO, LUMO, dipole moment, chemical potential.