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Electronic structure and polarizabilities of icosahedral fullerenes: A Pariser–Parr–Pople approach (2001)

Ruiz, A. ; Bretón, J. ; Gomez Llorente, J. M.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 114 (2001), S. 1272-1277

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A Pariser–Parr–Pople approach, complemented with physical consistency criteria based on the expected molecular response to a weak electric field, has been used to predict the electronic level structure and polarizabilities of five icosahedral fullerenes in the range C60–C720. The behavior of the polarizability α as a function of the fullerene size is given by the expression α=0.75Re3, where Re is an effective molecular radius. It is argued that fullerenes would present the maximum polarizability values allowed for carbon shells, as if they were made of graphene. © 2001 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1327266

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