Physics – Condensed Matter – Other Condensed Matter
Scientific paper
2006-07-17
Eur. Phys. J. B 53, 395 (2006)
Physics
Condensed Matter
Other Condensed Matter
Revised to discuss the effects of electronic delocalization on the ridge-sharpening transition. Submitted
Scientific paper
10.1140/epjb/e2006-00375-6
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 500000 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.
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