CINECA IRIS Institutional Research Information System
IRIS è la piattaforma adottata dall’Università degli Studi di Udine per gestire l’archivio aperto dei prodotti della ricerca. L’archivio contiene articoli, contributi in volume, monografie, interventi pubblicati in atti di convegno, Tesi di dottorato e altri materiali.
EnglishThe 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.
| Titolo: | C61H2 IN MOLECULAR AND SOLID-PHASES - DENSITY-FUNCTIONAL APPROACH TO STRUCTURAL AND ELECTRONIC-PROPERTIES | |
| Autori: | ||
| Data di pubblicazione: | 1995 | |
| Rivista: | ||
| 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. | |
| Handle: | http://hdl.handle.net/11390/679764 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
http://hdl.handle.net/11390/679764
Copyright © 2021