Ho Thi H, Hoang Hieu T, Dong Hieu C, Kawazoe Yoshiyuki, Le Hung M
Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City 700000, Viet Nam.
Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City 700000, Viet Nam.
ACS Omega. 2020 Jun 24;5(26):16139-16148. doi: 10.1021/acsomega.0c01740. eCollection 2020 Jul 7.
The source of induced magnetism in the MoS 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 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 is gradually induced when Fe approaches the surface and eliminated when Fe roams around a potential energy trap on the MoS 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 system is found to establish a total magnetization of 1.5-4 μ when Ni is 2.0 Å above the surface. Interestingly, the strong bonding attachment of Ni suppresses the band gap to at least 40%.
利用非绝热从头算分子动力学模拟研究了过渡金属（Fe/Ni）碰撞诱导的MoS单层中的感应磁性来源，该模拟在轨迹积分过程中考虑了高自旋和低自旋能态。通过考虑各种金属发射角度，可以观察到Fe/Ni原子与MoS表面之间存在强烈的相互作用，这是由于金属原子动能的大幅增加。当沿着Mo-S键发射时，Fe子弹比沿着S-Mo-S平分线发射时被拉得更强烈。当Fe接近表面时，MoS的自旋极化逐渐被诱导，而当Fe在MoS层上的势能阱周围漫游时，自旋极化被消除。我们观察到Fe和Mo原子之间存在电荷转移，这增加了电子配对的概率并导致总磁化强度瞬间消失。当Ni在表面上方2.0 Å时，发现Ni-MoS系统的总磁化强度为1.5 - 4 μ。有趣的是，Ni的强键合附着将带隙至少抑制了40%。
