031 and 0.100 eV, respectively, corresponding to nanowires α-c [001] and

β-c [001]. This result indicates that both of the two magnetic nanowires are in the FM ground state. To lend further understanding about magnetic properties of the considered boron nanowires, we calculate the projected total electronic density of states for all considered boron nanowires, as plotted in Figure 2. Clearly, we can see that for both of the two magnetic nanowires, the majority (spin-up) state and minority (spin-down) state are not compensated, which resulted in the residue of net spin states, as seen in Figure 2c,f. However, as shown in Figure 2a,d,e,f, the other boron nanowires are spin-compensated, with the spin-up and spin-down states equally occupied. Figure 2 PDOS of the Torin 1 mw considered systems. (a) α-a [100], (b) α-b [010], (c) α-c [001], (d) β-a [100], (e) β-b [010], and (f) β-c [001]. Positive and negative values represent the DOSs projected on the spin up and down, respectively. The Fermi levels 17-AAG mouse are denoted by the vertical dashed line. To pursue the physical origin of the magnetic moments of the two magnetic boron nanowires, we plot the isosurface of spin density of the supercells of the two magnetic boron nanowires, respectively, as shown in Figure 3a,b. The isovalue is set to 0.30 e/Å3. It thus is obvious that for the boron nanowire

α-c [001], the total magnetic moment of the system is essentially contributed from the atoms near two vertexes of one diagonals of the cross section. The spin density is symmetrically distributed around the two ends of the diagonals. For the boron nanowire β-c [001], the spin density is mainly distributed near one vertex of the diagonals in the cross section, which is in agreement with the previous report [37]. The key to understand why the magnetic boron nanowires have the magnetic moments around the vertexes of one diagonals of the Ergoloid cross section is the atomic structural

characteristic and especially the Epoxomicin nmr structural deformation of the magnetic boron nanowires tailored from the bulk boron. By analyzing, we find out that the reasons of the induced magnetic moments are mainly from two aspects. One is the unsaturated chemical bonds of the atoms at the vertexes of the diagonal, which make the electron states redistributed and cause the asymmetry of the spin-up and spin-down states. Another aspect is the local magnetic moments around the ends of the diagonal act by the interaction of spin-spin coupling, which enhances the total magnetic moments of the two magnetic boron nanowires and makes them show distinct and much larger total magnetic moments. Figure 3 The isosurface of spin density ρ  =  ρ ↑   −  ρ ↓ of the supercells of the two magnetic boron nanowires (red circles). (a) α-c [001] and (b) β-c [001]. The isovalue is set to 0.30 e/Å3.