Abstract
The diamond-interior molecule has been studied with a local-density-functional cluster method and found to be unstable with respect to a Jahn-Teller distortion. More seriously, the original diamondlike structure is unstable; the molecule spontaneously decomposes into an inner core trapped iside an outer fullerenelike shell. In essence, tetrahedral bonding throughout the molecule gives rise to 60 dangling bonds at the surface, which give way to 20 dangling bonds on the inner surface in the double-shell fullerene. As expected, hydrogen stabilizes the tetrahedral bonding in .
- Received 6 May 1994
DOI:https://doi.org/10.1103/PhysRevB.50.5937
©1994 American Physical Society