Structure and stability of endohedral X@Si20H20 complexes (X = Li0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+)

The structure and stability of endohedral X@Si20H20 complexes (X = Li-0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+) have been studied at the B3LYP/6-31G* level of density functional theory. It is found that complexes with X = Na0/+, K0/+, Mg and Ca0/2+ are energy minimum structures with X at the cage center in I-h symmetry, while those with X = Li0/+, Be0/2+, Mg2+, have off-centered structures with X towards one pentagon face in C-5v symmetry. Large electron or charge transfer between the Si20H20 cage and the encapsulated X has been observed. (c) 2005 Elsevier B.V. All rights reserved.