What Is the Limit of Atom Encapsulation for Icosahedral Carboranes? Academic Article uri icon


  • The stability of endohedral carboranes X@{1,n-C2B10H12} (X = Li(+), Be(2+); n = 2, 7, 12) and X@{CB11H12(-)} (X = Li(+), Be(2+)) is studied using electronic structure calculations with the B3LYP/6-311+G(d,p) model. Our calculations suggest that all endohedral compounds are local energy minima; for the exohedral complexes X···cage, the global energy minimum always corresponds to the X atom above a triangular face of the icosahedron. In the latter the X atom is furthest apart from the carbon atoms of the cage. As opposite to exohedral {Be(2+)···cage} complexes, no global energy minima were found for exohedral complexes {Li(+)···cage} whereby a carbon atom is present in the triangular face of the icosahedron below the Li(+) cation.

published proceedings

  • J Chem Theory Comput

author list (cited authors)

  • Manero, V., Oliva, J. M., Serrano-Andrés, L., & Klein, D. J..

citation count

  • 19

complete list of authors

  • Manero, Vanesa||Oliva, Josep M||Serrano-Andrés, Luis||Klein, Douglas J

publication date

  • July 2007