Encapsulation of transition metals in aluminum nitride fullerene: TM@(AlN)12 (TM = Ti, Mn, Fe, Co, and Ni) |
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Authors: | C -Y Zhang L -Y Cui B -Q Wang J Zhang J Lu |
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Institution: | 1. Department of Chemistry, Shanxi Normal University, Linfen, P.R. China
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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 T h 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 C 1 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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