STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OFC20FULLERENES DOPED TRANSITION METAL ATOMSM@C20(M=Fe,Co,Ti,V)

M. Samah () and B. Boughiden ()
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M. Samah: Condensed Matter Physics and Nanostructures Group, Faculté des Sciences de la vie et de la Nature, Université A/Mira, Bejaia 06000, Algérie
B. Boughiden: Condensed Matter Physics and Nanostructures Group, Faculté des Sciences de la vie et de la Nature, Université A/Mira, Bejaia 06000, Algérie

International Journal of Modern Physics C (IJMPC), 2010, vol. 21, issue 12, 1469-1477

Abstract: Structures, binding energies, magnetic and electronic properties endohedrally dopedC20fullerenes by metallic atoms (Fe,Co,TiandV) have been obtained by pseudopotential density functional theory. AllM@C20, exceptCo@C20, are more stable than the undopedC20cage. The magnetic moment values are 1 and2μB. These values and semiconductor behavior give to these compounds interesting feature in several technological applications. Titanium dopedC20has a same magnetic moment than the isolatedTiatom. Hybridization process in theCodopedC20fullerene is most strong than in other doped cages. Electrical and magnetic dipoles calculated in the iron dopedC20are very strong compared with other clusters.

Keywords: C20fullerenes; pseudopotentials; density functional theory (search for similar items in EconPapers)
Date: 2010
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DOI: 10.1142/S0129183110015968

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