Adsorption of 3d, 4d, and 5d transition metal atoms on β 12-Borophene

J Phys Condens Matter. 2017 Aug 2;29(30):305302. doi: 10.1088/1361-648X/aa75f0. Epub 2017 May 31.

Abstract

We perform an ab initio study of the electronic structure and magnetic properties of 3d, 4d and 5d transition metals (TM) adsorbed on freestanding and Ag(1 1 1)-supported [Formula: see text]-borophene. The stability of TM adsorption is high for all atoms and increases with the period. For the 3d TM adsorption we observed strong exchange effects. The Ag(1 1 1)-surface induced small effects on the calculated properties. Studying the magnetic interaction between TMs, VIB atoms showed direct exchange, while VIIB and Fe showed 2p(B)-mediated indirect exchange. In the ultimate case of a one-dimensional TM array, Ru and Os also show direct exchange effects.