Regensburg 2019 – wissenschaftliches Programm
O 17.7: Poster
Montag, 1. April 2019, 17:45–20:00, Poster F
3d transition metal clusters on defected graphene — •Xin Chen, Yuhang Liu, and Biplab Sanyal — Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden
Adsorbing transition metal atoms on defected graphene is reported as one of the best routines to introduce magnetism in graphene. In this contribution, based on a first principles Born-Oppenheimer molecular dynamics simulations, we investigated the self-assembled processes of transition metal hexamers X6 (X = Cr, Mn, Fe) on graphene with mono-/divacancy defects and discussed the fundamental electronic and magnetic properties of the resulting X6 clusters on graphene from density functional theory. Interestingly, the ground state of Cr6 and Fe6 hexamers on divacancy graphene shows a quite small energy difference between in-plane and out-of-plane magnetism, and it can be easily manipulated by an external electric field, which promises applications in electric field assisted magnetic recording and quantum computing. We have also obtained insights into the switching of the easy magnetic axes, which revealed that specific d orbital symmetries of the transition metal atoms trapped in the vacancy site play a dominating role.