Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Cerium Endohedral fullerenes (Ce@C82 and Ce2@C80) Theoretical Interpretations for Experimental observation
Tyndall National Institute, University College Cork.
MAX-lab, Lund University.
School of Physics and Astronomy, University of Nottingham.
Show others and affiliations
2008 (English)Conference paper, Poster (with or without abstract) (Refereed)
Abstract [en]

Many questions remain unanswered for the endohedral fullerenes. Owing to the improvement in separation of isomers and in theoretical studies (DFT and ab-initio) evolving as imperative tool for characterization; these can be addressed.1;2 Understanding of the position and binding configuration of the metal atom inside the cage is crucial as it controls the structural and electronic properties of the molecule.3 Theoretical calculations proved to be efficient in explaining many controversies in the field of lanthanoid endohedral fullerenes.2-5 Fig; Ce2@C80; Ce2@C78) DFT optimized structures of Ce2@C80 D3d and Ce2@C78 D3h Here in this study we use DFT to characterize Ce doped metallofullerenes and report some surprising theoretical findings on the binding of cerium inside various carbon cages; (C60; C78; C80; C82). We observe that the presence of an additional Ce atom puts restrictions on the binding in the C80 cage6; but this does not happen in the C78 cage. We explain the reason behind this by analyzing the electronic structure. Further various spectra (RESPES; IETS; STM/STS) have been simulated for Ce@C82 and Ce2@C80 which we compare and discuss with experiments

Place, publisher, year, edition, pages
2008.
Identifiers
URN: urn:nbn:se:ltu:diva-30765Local ID: 4b19ad27-7038-439a-bcfa-1f753685c305OAI: oai:DiVA.org:ltu-30765DiVA, id: diva2:1003994
Conference
First Transalpine Nano Conference on Nanoscience and Nanotechnologies : 27/10/2008 - 29/10/2008
Note
Upprättat; 2008; 20130502 (andbra)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2017-11-25Bibliographically approved

Open Access in DiVA

No full text in DiVA

Authority records BETA

Larsson, Andreas

Search in DiVA

By author/editor
Larsson, Andreas

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 23 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf