Ursula Röthlisberger, Wanda Andreoni, et al.
Physical Review Letters
Recent electrochemical evidence appears to indicate that in the solid state it is possible to obtain a stable compound of stoichiometry Li12C60. Prompted by these findings we have investigated by ab initio molecular dynamics the possibility that Li12C60 might exist as a stable cluster. Our results show that a structure with Ih symmetry is stable, which also corresponds to a HOMO-LUMO gap of the same order as that of C60. The presence of the Li atoms induces a polarization of the electronic states of the cage, and gives rise to a significant weakening of the double bonds. From a molecular dynamics simulation we compute the frequencies of the optically active vibrational modes. © 1992.
Ursula Röthlisberger, Wanda Andreoni, et al.
Physical Review Letters
Salomon R. Billeter, Alessandro Curioni, et al.
Computational Materials Science
Patrick R. L. Malenfant, Christos D. Dimitrakopoulos, et al.
Applied Physics Letters
Simonetta Iarlori, Giulia Galli, et al.
Physica B: Physics of Condensed Matter