Abstract
The transition metal (TM) embedded fullerene-like Ga12N12 have been analyzed at PBE level. Sc takes the position of a Ga atom for the Ga12N12 cages. Ti, V, Cr, Mn, Y, Zr, Lu, Hf and Re atom extrude certain Ga atom and then the TM atom locates at the center of some N atoms for the Ga12N12 cages. Ti@Ga12N12, Zr@Ga12N12, Hf@Ga12N12 and W@Ga12N12 display more structural stability. TM@Ga12N12 (TM = V, Fe, Y, Tc, Lu, Ta and Pt) clusters display more kinetically stability. Spins of TM atoms for TM@Ga12N12 quench completely except for Fe (2.796 μB), Co (2.05 μB) and Tc (2.054 μB).
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