The two low-energy isomers of C61H2 are the parent molecules of fulleroids and methanofullerenes. We present a thorough study of their structural and electronic properties within the density functional theory, in the Ideal-density approximation and also including gradient corrections to the exchange and correlation functionals. Calculations are performed both on the isolated molecules and on the solid phases. Changes with respect to C-60 as well as differences between the two C61H2 isomers are described with regard to geometrical characteristics bond patterns, valence charge distribution, and electronic energy bands. Our results can be considered a paradigm for the study of fulleroids and methanofullerenes.

C61H2 IN MOLECULAR AND SOLID-PHASES - DENSITY-FUNCTIONAL APPROACH TO STRUCTURAL AND ELECTRONIC-PROPERTIES

GIANNOZZI, Paolo;
1995

Abstract

The two low-energy isomers of C61H2 are the parent molecules of fulleroids and methanofullerenes. We present a thorough study of their structural and electronic properties within the density functional theory, in the Ideal-density approximation and also including gradient corrections to the exchange and correlation functionals. Calculations are performed both on the isolated molecules and on the solid phases. Changes with respect to C-60 as well as differences between the two C61H2 isomers are described with regard to geometrical characteristics bond patterns, valence charge distribution, and electronic energy bands. Our results can be considered a paradigm for the study of fulleroids and methanofullerenes.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/679764
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