Atomic structure of a thin silica film on a Mo(112) substrate: A combined experimental and theoretical study
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 16, 165414- p.Article in journal (Refereed) Published
The atomic structure of the thin SiO2 film on a Mo(112) substrate has been determined based on a combination of density functional theory calculations and high-quality experimental data obtained from scanning tunneling microscopy, infrared reflection absorption spectroscopy, and x-ray photoelectron spectroscopy. The film consists of a honeycomblike, two-dimensional network of corner-sharing [SiO4] tetrahedra. One oxygen atom of each tetrahedron binds to the Mo(112) substrate and is located in a bridge position between Mo atoms located in rows protruding from the metal surface. The other three oxygen atoms form Si-O-Si bonds with the neighboring tetrahedra.
Place, publisher, year, edition, pages
2006. Vol. 73, no 16, 165414- p.
TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, BASIS-SET, SIO2, NANOCLUSTERS, CATALYSTS, SURFACES, GROWTH, QUARTZ
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-49032DOI: 10.1103/PhysRevB.73.165414ISI: 000237155800097OAI: oai:DiVA.org:kth-49032DiVA: diva2:461341
QC 20111205 Correction: "Section V D, p. 165414-7 includes two erroneous statements “The longitudinal macroscopic field is not included and,
therefore, only transverse TO modes are obtained.” and “As the observed IRAS spectrum of the film can be reproduced with
calculated TO frequencies only, we conclude that LO modes do not contribute to the film spectrum.” which should be deleted.
In fact, both TO and LO frequencies are obtained in our calculations but formally miss a correction term involving phonon
induced long-range electric longitudinal macroscopic fields.1,2 However, due to the finite thickness of the SiO2 film supported
on Mo112 the calculations of IRAS active vibrational modes with a dipole moment change perpendicular to the metal surface
include all electrostatic effects. For vibrations parallel to the surface all electrostatic effects in the SiO2 film are cancelled by
an opposite response of the metal surface. Therefore, this correction does not affect in any way the results and conclusions of
the paper." In: Phys. Rev. B vol. 73, no. 24, article no. 249902 (2006).2011-12-022011-11-242011-12-05Bibliographically approved