Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M = Ti and V)

Recent experiments have revealed well-defined magic numbers for transition- metal-coated fullerenes C60MN (for example, M = Ti, V, Zr, and N = 50, 62, 72, 80). We investigate the origin of the stability of such metal-coated fu llerenes through first-principles calculations and compare these structures to other forms of clusters containing C and transition metals. Although, t he transition-metal coatings disrupt the pi bonding on the fullerene cage, we find that the clusters should be metastable at low temperatures or laser fluence. We discuss relative stabilities, the electronic and vibrational p ropertries, and the nature of bonding in the representative C60Ti62 cluster . (C) 1999 Elsevier Science B.V. All rights reserved.