Ab initio study of (FeCpVCp)(n)@MoS2 NT - A one-dimensional bimetallic sandwich molecular wire (FeCpVCp)(n) encapsulated into MoS2 nanotube

摘要

We present a theoretical study on a novel one-dimensional nanomaterial (FeCpVCp)(n)@MoS2 NT which are constructed with encapsulating organometallic sandwich molecular wires (FeCpVCp)(n) into armchair (8, 8) MoS2 NT, using density functional theory (DFT) and nonequilibrium Green's function (NEGF) techniques. It is found that ferromagnetic (FeCpVCp)(n)@MoS2 NT is thermally stable with a high Curie or Neel temperature of 722.8 K. Transport property of (FeCpVCp)(n)@MoS2 NT is in good agreement with the electronic structure. (FeCpVCp)(n) offers a notable transport pathway along the axial direction, electron hopping may happen from (FeCpVCp)(n) to MoS2 NT sheath, which plays a significant role in electron transporting. Conductivity of (FeCpVCp)(n)@MoS2 NT is dependent on the spin states: spin-down state gives a higher conductivity than the spin-up state, opening out a spin-polarized transport property. These novel properties of (FeCpVCp)(n)@MoS2 NT render their potential applications in nanoscale spintronic and molecular electronics.