Quantum chemical study of regular and irregular geometries of MgO nanoclusters: Effects on magnetizability, electronic properties and physical characteristics

Advanced materials and surfaces are key components in nanotechnology and are applied by their magnetizable and spintronic properties, high-frequency scattering, and properties attributing to nanoelectronics and nanomagnetic components. Earth oxides are a group of materials with catalytic effects in nanocrystalline forms, and strong magnetic field effects with promising applications in nanomagnetics as well as potential key parts in memory processing units. Their electronic properties in nanocrystalline forms are however not fully understood, and as nanocrystal species behave differently from bulk material, the electronic properties of a set of MgO clusters in small, large, regular and irregular geometries and forms are here studied using the B3LYP and M06-2X levels of quantum theory. The analysis show that particularly the thin sheet MgO clusters exert high diamagnetic properties. Furthermore, vacancies of MgO induce interesting effects at the orbital gap-level and on the electronic populations of the clusters. A NBO analysis shows furthermore that the electronic population in irregular clusters missing MgO units, is quite different from regular structures which highlights that material deficiencies may induce different chemical reactivities and physical effects. The results supplied here show that computational quantum mechanical approaches are of significant value for studying and engineering nanoparticles and nanoclusters, with particular relevance to the emerging methods of nanoscaling by nanophotonic processes, for synthesis and industrial application of nanoparticle MgO in nanoelectronics