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The side view and top view of the optimized configurations of the pristine and a single Ni-encapsulated . (a) The pristine , (b) for the center-at, (c) for the pentagon-in, and (d) for the hexagon-in metallofullerenes. (The pink color for B, the green color for Ni, and the yellow color is used to denote the B atoms on the vertexes of the facets opposite to the encapsulated Ni atom near the sidewall.)
The sketch maps of the binary characteristic of magnetic moment in the Ni-encapsulated metallofullerenes. (a) The magnetic moment is with Ni at the center of the boron cage and (b) the magnetic moment is zero with Ni near the sidewall of the boron cage. (The pink color for B atoms, and the green color for Ni atoms.)
The projected density of states (DOS) of configurations. (a) The isolated and the isolated Ni atom, (b) the center-at Ni-encapsulated, (c) the pentagon-in Ni-encapsulated, and (d) the hexagon-in Ni-encapsulated metallofullerenes. The red and black lines stand for the DOS projected to the B and Ni atoms, respectively. The vertical dashed lines are the HOMO and LUMO of the pristine .
The binding energies for three Ni-encapsulated configurations. The total magnetization M, as well as its contribution from , , and orbitals.
Mulliken population analysis of , , orbitals, and the total valent electrons of Ni atom interacting with .
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