Induced Magnetism of the MoS(2) Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic Ab Initio Collision Dynamics Investigation

[Image: see text] 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%.