Abstract:We report the ground state geometry and electronic structure of MC 60 clusters (M = Rb, Sr, Hf, Ga, Ge, Zn, As, Br). The calculations are performed using the density functional theory formalism under the Perdew-Burke-Erzerhof (PBE) exchange correlation energy functional. It is found that the preferred location of the M atom depends on their atomic size and nature of interaction with C 60 cage. While metal atoms like Sr, and Hf prefer encapsulation inside the cage by coordinating the hexagonal face, Ga caps the… Show more
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