Abstract
We explore new polymerized fullerite phases by using the total-energy calculations in the density-functional theory. Starting from the two dimensionally polymerized tetragonal phase, we find a new stable three dimensionally polymerized structure to be synthesized under uniaxial pressure of about 20 GPa. In sharp contrast to other polymerized phases and to solid , the new polymer possesses metallic electronic structure with a relatively large Fermi-level density of states. Its conduction-electron distribution and the energetics are studied in detail.
- Received 8 February 1999
DOI:https://doi.org/10.1103/PhysRevLett.83.1986
©1999 American Physical Society