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

CURIONI A
•
HUTTER J
•
ANDREONI W.
•
GIANNOZZI, Paolo
1995
  • journal article

Periodico
THE JOURNAL OF PHYSICAL CHEMISTRY
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.
DOI
10.1021/j100012a022
WOS
WOS:A1995QN63200022
Archivio
http://hdl.handle.net/11390/679764
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0029271913
Diritti
metadata only access
Scopus© citazioni
20
Data di acquisizione
Jun 14, 2022
Vedi dettagli
Web of Science© citazioni
21
Data di acquisizione
Mar 18, 2024
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