biostudies-literatureUnknown5(26)Ho THThe 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 iACS omega16139-16148https://www.ebi.ac.uk/biostudies/studies/S-EPMC7346258biostudies-literatureInduced Magnetism of the MoS₂ Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic <i>Ab Initio</i> Collision Dynamics Investigation.PMC7346258Le HMHoang HTHo THDong HCKawazoe YfalseInduced Magnetism of the MoS₂ Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic <i>Ab Initio</i> Collision Dynamics Investigation.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 i2020-01-01T00:00:00Z2020 Jul2025-04-05T13:48:23.33Z2025-04-05T13:48:23.33ZS-EPMC73462583265643610.1021/acsomega.0c01740