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Density Functional Characterization of Ce2@C80: Explanation of the Ce Preferential bonding site inside the Ih-C80 cage
Tyndall National Institute, University College Cork.
2008 (English)Conference paper, Poster (Other academic)
Abstract [en]

Metallofullerenes have many possible uses in technology and even in bio-medical applications.1 Some fullerenes have been found to have two incarcerated metal atoms such as M2@C80 (M = La; Ce; etc.).2 Owing to the difficulty in synthesis and purification; structural characterisation has not been reported for many fullerenes that has two metal atoms. Here in this study we report the structural and electronic properties of Ce2@C80; calculated using density functional theory. Ce in Ce2@C80 is found to have a novel binding site which minimizes Ce(f) Ce(f) overlap to favor Ce-C bonding leading to D3d configuration while La in La2@C80 has D2h symmetric ground state structure.3 (Picture) HOMO and LUMO of D3d Ce2@C80 The analysis of the binding energy of Ce shows that the two endohedral atoms have a weaker binding in Ih-C80 than it has in Ce@C80 and in Ce@C82.4 We discuss the reason for this preference of binding site where Ce has a weaker binding strength; using the frontier level orbitals of Ce2@C80 in comparison with the orbitals of La2@C80. Further; the nature of charge transfer and the oxidation state of the Ce atoms in Ce2@C80; correlating to the conventional Ce tri-halide compounds (CeF3;CeCl3) will be explained. The investigation on the simulated vibrational spectrum will also be presented

Place, publisher, year, edition, pages
URN: urn:nbn:se:ltu:diva-39673Local ID: e8332580-0c3d-4712-bcf0-93a659b18e51OAI: diva2:1013189
Irish Chemistry Colloquium : 14/06/2008 - 15/06/2008
Upprättat; 2008; 20130625 (andbra)Available from: 2016-10-03 Created: 2016-10-03

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Larsson, Andreas

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