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Density Functional Theory Description of the Preferential Binding Site of Cerium Atoms in Ce2@C80
Tyndall National Institute, University College Cork.
2008 (English)Conference paper, Poster (with or without abstract) (Refereed)
Abstract [en]

iCeC80; Ce2@C80; Cerium; DFT; Electronic Structure Theory; Turbomole Abstract: Fullerenes encapsulating one or more lanthanoides such as M@C82 or M2@C80 (M = La; Ce; etc.) have interesting properties for potential applications as devices in nanoelectronics and contrasting agents in biomedical sciences.1-3 The properties of these species; like electronic structure; stability and the symmetry of the molecule; depends upon the position of the metal atom inside the cage. In this study we characterize Ce2@C80 through density functional theory calculations and establish the competeting nature of binding between the two Ce atoms and Ce-C bonding; the nature of which causes cerium bond to a different binding site in Ih-C80 compared to fullerenes with only one incarcerated Ce atoms. We observe a strong hybridization between the d orbitals of cerium and the π electrons of the Ih-C80 cage. Here we report and discuss the ground state configurations of Ce2@C80 in connection with our recent study of Ce@C82.4;5We; in addition; show that Ce2@C80 has a different ground state geometry than La2@C80.6

Place, publisher, year, edition, pages
2008.
Identifiers
URN: urn:nbn:se:ltu:diva-38969Local ID: d8989410-cdc9-43af-b375-11c99d79ebbdOAI: oai:DiVA.org:ltu-38969DiVA, id: diva2:1012477
Conference
Materials Ireland Conference : 22/04/2008 - 23/04/2008
Note
Upprättat; 2008; 20130702 (andbra)Available from: 2016-10-03 Created: 2016-10-03 Last updated: 2017-11-25Bibliographically approved

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