Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Influence of substrate dynamics on CO-MgO(001) bonding-using molecular dynamics snapshots in quantum-chemical calculations
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2006 (engelsk)Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, nr 11, s. 5473-5479Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Combined molecular dynamics (MD) and quantum mechanics QM) calculations have been performed for CO adsorbed on MgO(001) at 50 K. The changes in the adsorption energy caused by the surface dynamics have been analyzed, and a clear correlation was found between the dynamic variation of the adsorption energy and the electrostatic field above the adsorption site. By separating the electrostatic contributions arising from the local structure at the adsorption site from those originating from the rest of the slab, a linear expression of these contributions could be fitted which closely reproduces the dynamic changes in the adsorption energy. Using this simple linear expression, the distribution of adsorption energies for CO above the Mg2+ sites on the MgO(001) surface at 50, 80, and 150 K have been predicted.

sted, utgiver, år, opplag, sider
2006. Vol. 110, nr 11, s. 5473-5479
Emneord [en]
ab-initio, mgo(001) surface, adsorption energy, oxide surfaces, co adsorption, cluster model, mgo surfaces, basis-sets, co/mgo(001), potentials
Identifikatorer
URN: urn:nbn:se:kth:diva-15549ISI: 000236294300046OAI: oai:DiVA.org:kth-15549DiVA, id: diva2:333590
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Søk i DiVA

Av forfatter/redaktør
Hermansson, Kersti
Av organisasjonen
I samme tidsskrift
Journal of Physical Chemistry B

Søk utenfor DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric

urn-nbn
Totalt: 40 treff
RefereraExporteraLink to record
Permanent link

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