Metallic coverings of calcium on C-60

We present results of the electronic structure and stability of calcium cov erings on C-60 using a linear combination of atomic orbitals and the local density functional approximation. Calculations on CaxC60 with x = 12, 20 an d 32 show partial charge transfer from calcium atoms to C-60 and hybridizat ion of the calcium and fullerene states. This leads to (i) a large binding energy of Ca on C-60 which decreases with an increasing coverage and (ii) f ormation of a metallic shell on C-60. The large abundance of the Ca32C60 co mplex is shown to be due to geometric factors in agreement with experiments . (C) 2001 Elsevier Science B.V. All rights reserved.