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parameter for BxNRs and ByNRs are fixed at 1.615 Å and 2.871 Å, respectively. Geometric structure and stability of pristine BxNRs and ByNRs. Similar to the calculations of GNRs [26], three different edge spin configuration, namely, FM, AFM and NM were used as the initial states to verify the geometric structure and the stability of BNRs. Since the geometric structure does not vary much with the ribbon width, 8-BxNR and 8-ByNR are hereafter chosen as the representative. Figure 2 (a)-(d) depict the equilibrium structures of 8-BxNR and 8-ByNR. Spin polarized calculations show that BxNRs are NM, while ByNRs are nearly degenerate for AFM and FM state from the geometric point of view. For 8-ByNR, the bond length between B1 and B2 atoms is 1.643 Å for AFM state and 1.637 Å for FM state, while the bond length between B1 and B3 atoms is both 1.640 Å for AFM and FM state (Fig. 2 (c)).PDF Image | Magnetic Properties of Borophene Nanoribbons
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