Abstract
We calculated the relative stabilities of carbon clusters with up to 60 atoms. Equilibrium geometries have been obtained by combining an adaptive simulated annealing method and a simple tight-binding-type Hamiltonian for total energies. We found that clusters favor one-dimensional structures for n≲20. For n≳20, closed fullerene cages show a larger stability than both the one-dimensional and two-dimensional structures (such as graphite flakes and buckled fullerene ‘‘caps’’). Isomers with linear and ‘‘fullerene’’ structure should coexist near the critical cluster size n≊20. We find the fullerene to be the most stable structure, with a binding energy of 6.99 eV/atom.
- Received 22 April 1991
DOI:https://doi.org/10.1103/PhysRevLett.67.2331
©1991 American Physical Society