Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
The role of ellipticity on the preferential binding site of Ce and la in C78-D3h: A density functional theory study
Tyndall National Institute, University College Cork.
2010 (Engelska)Ingår i: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 2, nr 7, s. 1250-1255Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Endohedral metallofullerenes that encapsulate one or several atoms, or a cluster of atoms have molecular properties making them useful both in technology and in bio-medical applications. Some fullerenes are found to have two metal atoms incarcerated and it has been recently found that two Ce atoms are incorporated into the C78-D3h (78:5) cage. In this study, we report calculations on the structural and electronic properties of Ce 2@C78 using density functional theory (DFT). While Ce 2@C80-Ih (D3d) and La 2@C80-Ih (D2h) have different ground state structures, we have found that Ce2@C78 has a D 3h ground state structure just as La2@C78. The encapsulated Ce atoms bind strongly to the C78-D3h cage with a binding energy (BE) of 5.925 eV but not as strong as in Ce@C 82-C2v nor in Ce2@C80-Ih. The elliptical nature of the cage plays a crucial role and accommodates the two Ce atoms at opposite ends of the C3 axis with a maximized inter atomic distance (4.078 Å). This means that the effect of the additional f-electron repulsion in M2@C78 with M = Ce compared to M = La, is less pronounced than in Ce2@C80 compared to La2@C80. We compare the results to the elliptical M 2@C72 (#10611) (M = La, Ce), and with a range of additional Ce and La endohedral fullerenes and explain the role ellipticity has in the preferential binding site of Ce and shed light on the formation mechanism of these nanostructures

Ort, förlag, år, upplaga, sidor
2010. Vol. 2, nr 7, s. 1250-1255
Identifikatorer
URN: urn:nbn:se:ltu:diva-14103DOI: 10.1039/c0nr00021cLokalt ID: d6d34ef8-a9c0-4c21-aa99-3493e6a96f9cOAI: oai:DiVA.org:ltu-14103DiVA, id: diva2:987057
Anmärkning
Upprättat; 2010; 20130226 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltext

Personposter BETA

Larsson, Andreas

Sök vidare i DiVA

Av författaren/redaktören
Larsson, Andreas
I samma tidskrift
Nanoscale

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 180 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf