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Filip Uhlík, Zdeněk Slanina, Shyi-Long Lee, Ludwik Adamowicz and Shigeru Nagase Stability calculations for Eu@C74 isomers International Journal of Quantum Chemistry 113

Version of Record online: 21 MAR 2012 | DOI: 10.1002/qua.24061

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The question of whether C74-based metallofullerenes present isomeric forms is still an object of debate. In the case of Eu@C74 density functional theory calculations predict that in addition to the dominant endohedral species (in which none of the pentagons in the C74 cage make contact with each, in respect to the isolated pentagon rule, IPR), a non-IPR isomer should exist and could possibly even be isolated.

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