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Fullerenes with symmetrically arranged defects: geometry and electronic structure
Perez-Garrido A.1, Catala J.D.1, Alhama F.1
1Dpto. Fisica Aplicada, Universidad Politecnica de Cartagena, Campus Muralla del Mar, Cartagena Murcia, Spain
Выставление онлайн: 17 февраля 2002 г.

Recently, fullerene structures with symmetrically arranged pairs of pentagonal-heptagonal defects have been proposed to explain the round shape of giant multilayer fullerene cages. Even though those proposed cages are defective they belong to the icosahedral point group. Using a Tersoff--Brenner potential we have calculated the shape of these defective fullerenes. It has been found that they present a rounder shape than structures without defects. It has also been calculated the electronic structure of these fullerenes with defects within the Huckel approach. Electronic structures are closed and gaps between bonding and antibonding orbitals are higher in almost all cases than for fullerenes with no defects.
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