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on edges are from the p-electrons of B atoms. To verify if the spontaneous magnetization of ByNR is indeed caused by the edge states, it is necessary to study the hydrogenation effect on the BNRs. In hydrogenation, one hydrogen atom is added on each edge to saturate the dangling bonds. To distinguish from the pristine BNRs discussed above, the hydrogenated BNRs are hereafter labeled as hBxNR or hByNR. In the remainder of this article, we will study the geometric structure, stability, electronic and magnetic properties of hBxNR (hByNR) for Nx (Ny) = 4 to 12. Notably, upon hydrogenation, all BNRs adopt a NM ground state regardless the orientation and ribbon width. This thus confirms the key role of edge states in the magnetism of BNRs. Hydrogenation effects on the geometric structure of hBxNR and hByNR. The fully optimized structures of 8-hBxNR and 8-hByNR are shown in Fig. 7. Nonetheless, upon hydrogenation, the bond length between B1 and B2 atom increased from 1.643 Å to 1.698 Å in 8-hByNRs and the bond length between B1 and B3 atoms slightly decreased from 1.640 Å to 1.637 Å accordingly. As for the hBxNRs, the changes mainly occur on the edge boron atoms: the edge atoms of pristine BxNR tend to be in the same plane whereas the edge atoms of hBxNR form a corrugated quasi-planar structure.PDF Image | Magnetic Properties of Borophene Nanoribbons
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