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Cerium doped Fullerenes (Ce@C82 & Ce2@C80) adsorbed on Cu(111) surface: Theoretical Explanation for Surprising Experimental Findings
Tyndall National Institute, Computational Modelling Group, University College Cork.
Institut für Bio- and Nanosysteme (IBN 3) and CNI – Forschungszentrum Jülich.
Institut für Bio- and Nanosysteme (IBN 3) and CNI – Forschungszentrum Jülich.
2008 (English)Conference paper, Oral presentation only (Refereed)
Abstract [en]

Cerium is one of the most reactive elements of the rare earth group; and the complex physics accompanying its single occupied 4f band; close to the Fermi level; has baffled scientists for many decades. Cerium can be encapsulated into fullerene (C82 & C80) cages;1-4 which works as an n-dopant and in the incarcerated form it can be used as quantum bits in quantum computing2. Theoretical studies aiming at the detailed picture of metal-cage interaction and a closer look on the electronic structure of these Ce doped fullerenes have been reported.3-4 But; only a few theoretical studies have been conducted with an aim to address the nature of interaction of these endohedral fullerene molecules with semiconductors and metal surfaces. Hence; in this study; we apply density functional theory (DFT) to expand the investigation of Ce@C82 and Ce2@C80 on Cu (111) surface to have a more detailed study from both a fundamental and applied viewpoint to what extent the fullerene-surface interaction influences the encapsulated atom. Our calculations reveal a surprising observation in the electronic structure of doped Ce fullerenes on Cu (111) surface. We discuss and elucidate our results with the measured STM/STS spectra

Place, publisher, year, edition, pages
2008.
Identifiers
URN: urn:nbn:se:ltu:diva-38892Local ID: d71cc015-a1ce-4fe1-a4aa-57993deba0d1OAI: oai:DiVA.org:ltu-38892DiVA, id: diva2:1012394
Conference
Symposium on Theoretical Chemistry : 23/09/2008 - 28/09/2008
Note
Upprättat; 2008; 20130508 (andbra)Available from: 2016-10-03 Created: 2016-10-03 Last updated: 2017-11-25Bibliographically approved

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