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MM: Fachverband Metall- und Materialphysik
MM 12: Postersitzung I
MM 12.13: Poster
Montag, 14. März 2011, 17:30–19:00, P5
FeN4 defects in carbon nanostructures: a comparative study with Fe-porphyrin and Fe-phthalocyanine molecules. — •Ingrid Ibagon1 and Hélio Chacham2 — 1Max-Planck-Institut für Metallforschung, Stuttgart, Deutschland — 2Universidade Federal de Minas Gerais, Belo Horozinte, Brazil
In this work we conducted a comparitive study between the Fe-porphyrin and Fe-phthalocyanine molecules and carbon nanostructures with FeN4 defects using first principles calculations based on the Density Functional Theory. For all systems, we performed calculations varying the total charge. In the case of Fe-porphyrin and Fe-phthalocyanines we studied the neutral systems and those resulting from the addition or remotion of one electron and, in the case of the carbon nanostructures we added a quantity of charge per carbon atom equivalent to each case studied for the molecules. We observed a tendency of the iron atom to maintain its charge constant when the total charge of the system changes, while the spin magnetic moment of the system changes with the total charge. The systems have spin magnetic moment equal to 2µB when they are neutral, but it increases (decreases) when electrons are removed (added) from (to) the system.