Ab Initio Study of Structural, Electronic, and Magnetic Properties of Transition Metal−Borazine Molecular Wires

Abstract

Organometallic transition metal (TM, TM = Sc, Ti, V, Cr, and Mn)−borazine sandwich clusters and one-dimensional infinite sandwich molecular wires are systematically investigated using spin-polarized density functional theory. The TM−borazine sandwich clusters and molecular wires are all energetically stable, among which the Sc−, Ti−, and V−borazine are of relatively higher stability. The TM−borazine molecular wires show diverse electronic and magnetic properties similar to the TM−benzene molecular wires. The ground-state electronic structures of V− and Mn−borazine molecular wires are both robust half-metallic ferromagnets, indicating they are possible good candidates in spintronics.