ENCAPSULATION OF TRANSITION METALS IN ALUMINUM NITRIDE FULLERENE: TM@(AlN)12 (TM = Ti, Mn, Fe, Co, and Ni)
C.-Y. Zhang, L.-Y. Cui, B.-Q. Wang, J. Zhang, J. Lu
Shanxi Normal University, P.R. China
zhangcy66@126.com
Keywords: density functional theory, endohedral complexes, inclusion energy, energy gap, deformation energy
Abstract
The structure and stability of endohedral TM@(AlN)12 (TM = Ti, Mn, Fe, Co, Ni ) complexes are studied at the level of density functional theory. It is found that complexes with TM = Mn, Fe, and Ni are energy minimum structures with TM at the cage center in Th symmetry, while those with TM = Ti and Co have more negative inclusion energies and the off-centered structures with TM placed towards one hexagon face in C1 symmetry. The calculations predict that the HOMO and LUMO energy gap of TM@(AlN)12 differs from those of the (AlN)12 cage and a free TM atom. The amount of charge that is transferred from the encapsulated guests to the cage increases with the atomic radius. The electronic and magnetic properties of TM@(AlN)12 are discussed.
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