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
Density Functional Theory Explanation of the Different Preferential Binding Sites for Ce and La In M2@C80 (M=Ce; La)
Tyndall National Institute, University College Cork.
2008 (Engelska)Konferensbidrag, Enbart muntlig presentation (Refereegranskat)
Abstract [en]

Fullerenes encapsulating metal atoms have many possible uses in technology and even in bio-medical applications.1 Some fullerenes have been found to have two incarcerated metal atoms such as M2@C80 (M = La; Ce; etc.).2 Here we report the structural and electronic properties of Ce2@C80 calculated using density functional theory. We have found that Ce2@C80 has a D3d symmetric ground state structure and that Ce binds to a different type of binding site compared to other cerium containing fullerenes; such as Ce@C823 and even in Ce@C80. Fig: This binding site also differs compared to La in La2@C80; which is D2h symmetric. Since each of the six-membered rings in Ih-C80 satisfies the proposed criteria for (M=La; Ce) binding3; we here analyze and discuss the reason of Ce binding to another site based on its frontier level orbitals in connection with the orbitals of La2@C80. We also discuss oxidation state of Ce in Ce2@C80; in comparison with the traditional Ce tri-halides compounds (CeCl3; CeF3) and the investigation on the simulated vibrational spectrum of the ground state isomer of Ce2@C80.

Ort, förlag, år, upplaga, sidor
2008.
Identifikatorer
URN: urn:nbn:se:ltu:diva-29583Lokalt ID: 31958cfc-0366-4842-b39a-ec78abe28cedOAI: oai:DiVA.org:ltu-29583DiVA, id: diva2:1002807
Konferens
International Conference from Nanoparticles and Nanomaterials to Nanodevices : 16/06/2008 - 18/06/2008
Anmärkning
Upprättat; 2008; 20130619 (andbra)Tillgänglig från: 2016-09-30 Skapad: 2016-09-30 Senast uppdaterad: 2017-11-25Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Personposter BETA

Larsson, Andreas

Sök vidare i DiVA

Av författaren/redaktören
Larsson, Andreas

Sök vidare utanför DiVA

GoogleGoogle Scholar

urn-nbn

Altmetricpoäng

urn-nbn
Totalt: 26 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