Structural and electronic properties of β-MnO₂ nanoclusters

Pyrolusite (β-MnO 2 ) was investigated for potential use in energy storage devices due to its promising properties cathode materials rechargeable lithium-ion batteries. A combination of evolutionary algorithm search techniques and density functional theory were used determine the structural stabilities β-MnO nanoclusters on landscape. However, pyrolusite suffers from some defects impurities that hinder optimal use. The predicted order stability MnO correlates with isostructural TiO . There is an improvement electrical conductivity as compared their bulk counterparts. cobalt doped showed a preference toward circular compact bonding patterns. band-gap revealed have metallic characteristic behaviour narrow band gap energies, indicating good conductive properties. Cobalt doping shown improve based decreased bond lengths more spherical angles. Moreover, it also succeeded improving reduced Mulliken Hirshfeld partial charges. electronic charge differences displayed prevalence weaker ionic instead preferred stronger covalent bonding. This shows limited effectiveness dopant.