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STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OF C₂₀ FULLERENES DOPED TRANSITION METAL ATOMS M@C₂₀ (M = Fe, Co, Ti, V)

Condensed Matter Physics and Nanostructures Group, Faculté des Sciences de la vie et de la Nature, Université A/Mira, Bejaia 06000, Algérie

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B. BOUGHIDEN

Condensed Matter Physics and Nanostructures Group, Faculté des Sciences de la vie et de la Nature, Université A/Mira, Bejaia 06000, Algérie

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https://doi.org/10.1142/S0129183110015968Cited by:9 (Source: Crossref)

Abstract

Structures, binding energies, magnetic and electronic properties endohedrally doped C₂₀ fullerenes by metallic atoms (Fe, Co, Ti and V) have been obtained by pseudopotential density functional theory. All M @C₂₀, except Co@C₂₀, are more stable than the undoped C₂₀ cage. The magnetic moment values are 1 and 2μ_B. These values and semiconductor behavior give to these compounds interesting feature in several technological applications. Titanium doped C₂₀ has a same magnetic moment than the isolated Ti atom. Hybridization process in the Co doped C₂₀ fullerene is most strong than in other doped cages. Electrical and magnetic dipoles calculated in the iron doped C₂₀ are very strong compared with other clusters.

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