Electronic structure and chemical bonding of Li and protons in spinel typemanganese oxides by cluster calculation

A study of the electronic structure and chemical bonding of the Li and prot on exchange in spinel-type manganese oxides is performed by a first-princip les molecular-orbital method using model clusters composing of 57 atoms. Th e discrete-variational (DV)-X alpha method was employed and Mulliken's popu lation analyses were thoroughly conducted. We found that Li and proton in m anganese oxides is highly ionized. Strong covalent interactions between Mn and O can be noted.