Induced Magnetism of the MoS₂ Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic Ab Initio Collision Dynamics Investigation

Abstract

The source of induced magnetism in the MoS 2 monolayer induced by transition metal (Fe/Ni) collision is investigated using nonadiabatic ab inito molecular dynamics simulations that take into account high-spin and low-spin energy states during trajectory integration. By considering various metal firing angles, a strong interaction between the Fe/Ni atom and the MoS 2 surface can be observed because of enormous increase in the kinetic energy of the metal atom. When firing along the Mo−S bond, the Fe bullet is pulled more strongly than when firing along the S−Mo−S bisector. Spin polarization of MoS 2 is gradually induced when Fe approaches the surface and eliminated when Fe roams around a potential energy trap on the MoS 2 layer. We observe that there is charge transfer between Fe and Mo atoms, which enhances the probability of electron pairing and leads to instantaneous vanishing of total magnetization. The Ni−MoS 2 system is found to establish a total magnetization of 1.5−4 μ B when Ni is 2.0 Å above the surface. Interestingly, the strong bonding attachment of Ni suppresses the band gap to at least 40%.