Eur. Phys. J. B 53, 395-400 (2006)
https://doi.org/10.1140/epjb/e2006-00375-6

Shapes and energies of giant icosahedral fullerenes

Onset of ridge sharpening transition

Institute of Physics, Bijenička cesta 46, 10001 Zagreb, Croatia

Corresponding author: ^a asiber@ifs.hr

Received: 26 June 2006
Revised: 6 September 2006
Published online: 16 October 2006

Abstract

Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with disclinations. Depending on fullerene size, three regimes are clearly identified, each of them characterized by different geometrical properties of the fullerene shape. For extremely large fullerenes (more than about 500 000 atoms), transition of fullerene shapes to their asymptotic limit is detected, in agreement with previous predictions based on generic elastic description of icosahedral shells. Quantum effects related to delocalized electrons on the fullerene surface are discussed and a simple model introduced to study such effects suggests that the transition survives even in more general circumstances.