08 eV/bohr. Table 1 shows the calculated magnetic moments of the BNC structures. The bottom panels of Figure 1 illustrate the difference between up-spin and down-spin charge-density distributions n ↑ (r)−n ↓ (r) of the BNC structures. The BNC sheet with the smallest graphene flake is Go6983 mouse found to be the largest magnetic moment, and the spin-polarized charge-density distribution accumulates at the graphene flake region. Figure 1 Top view of calculated BNC structures (top) and contour plots showing difference between up-spin/down-spin charge-density distributions (bottom).

(a) Large, (b) medium, and (c) small graphene flake models. White, gray, and black circles represent C, B, and N atoms, respectively. Rectangle in each figure denotes the supercell. In the contour plots, positive values of spin density are indicated by solid lines and negative values by dashed lines. Each contour represents twice or half the density of the adjacent contour lines. The lowest contour represents 4.88 × 10−2e/bohr3. PF-6463922 research buy Table 1 Calculated magnetic moments of BNC structures Model Magnetic moment (μ B /cell) 1(a) 0.00 1(b) 0.00 1(c) 1.93 2(a) 0.17 2(b) 1.09 2(c) 1.24 1(a), 1(b), 1(c), 2(a),

2(b), and 2(c) correspond to the structures shown in Figures 1 and 2. At the next step, for the purpose of investigating the effect of the distance between the graphene flakes on the magnetic moments, the other three models are investigated. Figure 2a,b,c shows PAK5 the calculated atomic configurations and the difference in charge-density distribution between up-spin and down-spin electrons, n ↑ (r)−n ↓ (r). From Table 1, the BNC structure with large distance of graphene flakes shown in Figure 2c exhibits the largest magnetic moment, and the moment is strengthened when the electrons around the graphene flakes are isolated

by the BN regions. Figure 2 Top view of calculated BNC structures (top) and contour plots showing difference between up-spin/down-spin charge-density distributions (bottom). (a) Small, (b) medium, and (c) large distances between the smallest graphene flakes in Figure 1c. White, gray, and black circles represent C, B, and N atoms, respectively. Rectangle in each figure denotes the supercell. In the contour plots, positive values of spin density are indicated by solid lines and negative values by dashed lines. Each contour represents twice or half the density of the adjacent contour lines. The lowest contour represents 4.88 × 10−2e/bohr3. By comparing the other BNC structures investigated in a previous study [7], where the boron and nitrogen atoms are placed at opposite positions and the AZD8931 cell line number of nitrogen atoms is larger than that of boron atoms, we found that the present BNC structures exhibit a similar relationship between the size of the graphene flake and magnetic moment. However, the magnetic moments are smaller than those in the previous study [7]; the energy difference of the 2 p ↑ and 2 p ↓ orbitals of the boron atom (1.