On the Mn-In-Ni Diatoms: Electronic Properties Depending on Spin Multiplicity

Abstract

In this study, Ni, Mn and In atoms formed by different combinations of diatoms due to the spin multiplicity of electronic structure characteristics have been investigated. Calculations have been performed by Density Functional Theory within B3LYP functional and CEP-121G basis set. Diatoms with the first five spin multiplicity configurations have been investigated and the most stable state has been determined. The energetics, such as binding energy, frontier molecular orbital energies of six possible diatoms have been calculated in their ground state with their lowest five spin multiplicities.