Computed structure and energetics of La@C60

摘要: Computations are carried out using density functional theory for the endohedral system La@C60, i.e., very first metallofullerene observed in gas phase (although not yet isolated a solid form). The computations offer data on molecular and electronic structure of species. In particular, it is shown that encapsulated atom located cage center, but shifted toward wall. There substantial charge transfer from metal to cage, at some levels amounting roughly three electrons. It there relatively large energy stabilization upon encapsulation. However, entropy term also influences association equilibrium significantly, so standard Gibbs-energy change depends strongly temperature. reasons why La@C60 could be briefly discussed, as well possible relationship superconductivity. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem 104: 272-277,