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Explanation of the different preferential binding sites for Ce and la in M2@C80 (M = Ce, La
Tyndall National Institute, University College Cork.
2008 (Engelska)Ingår i: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 18, nr 28, s. 3347-3351Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Metallofullerenes have many possible uses in technology and even in bio-medical applications. Some fullerenes have been found to have two incarcerated metal atoms such as M2@C80 (M = La, Ce, etc.). We have calculated the structural and electronic properties of Ce 2@C80 using density functional theory (DFT). Ce is known to be preferentially incorporated into the Ih symmetric C 80 isomer as La does in La2@C80. We have found that Ce2@C80 has a D3d symmetric ground state structure and that Ce binds to a different type of binding site compared to other cerium containing fullerenes, such as Ce@C82. This binding site also differs compared to La in La2@C80, which is D 2h symmetric. The two Ce atoms inside the C80-I h cage are equivalent and retain their f-electron. The Ce atoms bind on-top of one carbon atom (and its three neighbors) in Ce2@C 80, compared to in the center of a six-membered ring as in C 82. This novel binding site minimizes Ce(f)⋯Ce(f) overlap in favour of Ce-C bonding, giving the D3d configuration

Ort, förlag, år, upplaga, sidor
2008. Vol. 18, nr 28, s. 3347-3351
Identifikatorer
URN: urn:nbn:se:ltu:diva-12190DOI: 10.1039/b804168gLokalt ID: b48c25c0-2879-4b29-b98f-d90798d129ebOAI: oai:DiVA.org:ltu-12190DiVA, id: diva2:985140
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Upprättat; 2008; 20130228 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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