Electronic structure of schwarzite
- 15 July 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (3) , 1941-1943
- https://doi.org/10.1103/physrevb.46.1941
Abstract
We examine the electronic structure and total energies of schwarzites (negative-curvature analogs of the fullerenes). These structures have curvature induced via the presence of seven- or eight-membered rings. Ab initio dynamical relaxations reveal that these structures are closer in energy to graphite than are the fullerenes. Analysis of the electronic structure of these curved nets shows that they have a substantial gap of approximately 1.3 eV, which results from the curvature of the underlying structure.Keywords
This publication has 11 references indexed in Scilit:
- Negative-curvature fullerene analog ofPhysical Review Letters, 1992
- Energetics of negatively curved graphitic carbonNature, 1992
- Helical microtubules of graphitic carbonNature, 1991
- First-principles quantum molecular-dynamics study of the vibrations of icosahedralPhysical Review B, 1991
- Diamond from graphiteNature, 1991
- Efficientab initiomolecular-dynamics simulations of carbonPhysical Review B, 1991
- Ab initiomulticenter tight-binding model for molecular-dynamics simulations and other applications in covalent systemsPhysical Review B, 1989
- .pi.-Electrons in three dimensionaAccounts of Chemical Research, 1988
- 3,4-Connected carbon nets: through-space and through-bond interactions in the solid stateJournal of the American Chemical Society, 1987
- Periodic minimal surfacesNature, 1985