(a) The optimized configuration of the pristine and (b) the sketch map of the doping methods for the Co atom with . [The pink (offwhite) color for B atoms and the blue (black) color for Co atoms.]
The side and top views of the optimized configurations of the single Co-doped metallofullerenes: (a) for the pentagon-out metallofullerene, (b) for the hexagon-out metallofullerene, (c) for the pentagon-in metallofullerene, and (d) for the hexagon-in metallofullerene. [The pink (offwhite) color for B, the blue (black) color for Co, and the green (gray) color is used to denote the B atoms on the vertexes of the facet opposite to the doped Co atom near the sidewall.]
The DOS and projected PDOS of the configurations under study: (a) DOS of the isolated , (b) the PDOS of pentagon-out metallofullerene, (c) the PDOS of hexagon-out metallofullerene, (d) the PDOS of pentagon-in metallofullerene, and (e) the PDOS of hexagon-in metallofullerene. The red (gray) and black lines stand for the DOS projected to the B and Co atom, respectively. The dashed vertical lines are the HOMO and LUMO of the pristine , and the arrow denotes the Fermi level
The sketch maps of the optimized configurations to denote the boron atoms having the induced magnetic moment larger than using the yellow (white) balls, (a) for the pentagon-out metallofullerene, (b) for the hexagon-out metallofullerene, (c) for the pentagon-in metallofullerene, and (d) for the hexagon-in metallofullerene.
The and energy gaps between the HOMO and LUMO for the four Co-doped configurations.
The total magnetization M, as well as its contribution from , , and orbitals. The magnetic moment of the isolated Co atom is .
Mulliken population analysis of , , orbitals and the charge transfer from Co atom to in the Co-doped metallofullerene complexes.
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