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 MoS₂ 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 MoS₂ 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 MoS₂ is gradually induced when Fe approaches the surface and eliminated when Fe roams around a potential energy trap on the MoS₂ layer. We observe that there i

SUBMITTER: Ho TH 

PROVIDER: S-EPMC7346258 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature