Abstract
We compute, from first principles, the dispersion interaction between two and three fullerenes, in time-dependent density functional theory. These results, complemented with total energy calculations at small and intermediate distances, lead to a parameter-free determination of the interaction between fullerenes. Agreement with experiment, within , is found for all quantities, computed via Monte Carlo simulations of fullerite. Inclusion of the three-body term is found to increase by the cohesive energy at equilibrium density.
- Received 27 May 1997
DOI:https://doi.org/10.1103/PhysRevLett.79.3873
©1997 American Physical Society