Investigation of the electronic and magnetic properties of bare and oxygen-terminated ordered double transition-metal MXenes for spintronic applications.

MXenes are a large and new family of intrinsically magnetic two-dimensional (2D) transition-metal carbides and nitrides. This family has been adding new members since their first discovery in 2011, and has expanded with the exploring of ordered double transition-metal (DTM) MXenes. In this study, we have investigated the electronic and magnetic properties of thirteen bare and fourteen oxygen-terminated DTM MXene structures (MC, MCO, MM'C and MM'CO, M = Ti, Zr, Cr, and Mo; M' = Ti, V, Nb, and Ta).

Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on graphene.

In this study, we investigated and revealed the electronic properties, geometric structures and binding behavior of small (IrO) and [Formula: see text] (n = 1-5) clusters within first principles calculations based on the density functional theory. The electronic and magnetic properties of small nanoclusters displayed significant size dependency due to strong quantum confinement effect. Moreover we considered the binding and structural modification of the clusters on graphene surface as a substrate.