Scientific article
English

Molecular dynamics simulations of Na deposition on the TiO2(110) surface

Published inSurface science, vol. 409, no. 1, p. 92-100
Publication date1998-06
Abstract

A computational study of the sodium deposition on the TiO2(110) rutile surface was carried out. Using both molecular dynamics methods and complementary ab initio Hartree–Fock embedded cluster calculations, the Na arrangements on the surface for coverages up to θ=0.5 ML were considered. Our simulations show that Na adsorbs on the surface binding three oxygen atoms, two protruded and one basal, in a quasi-symmetric configuration. This coordination type is found whatever the coverage, in agreement with previous experimental and theoretical works. The Na atoms are found to be arranged in an alternated disposition around the protruded oxygen atom rows. This distribution is almost perfect for a θ=0.25 ML coverage, since coadsorption effects are small and the Na atoms find place enough to be accommodated. For a coverage of θ=0.5 ML, some islands, in which the Na atoms are facing each other across two protruded oxygen atoms, are found, even in long time simulations. Formation of Na2O dimers was not observed.

Keywords
  • Adatoms
  • Alkali metals
  • Models of surface chemical reactions
  • Molecular dynamics
  • Surface structure
  • Titanium oxide
  • Ab initio quantum chemical methods
  • Ab initio calculations
Affiliation entities Not a UNIGE publication
Citation (ISO format)
SAN MIGUEL, Miguel A., CALZADO, Carmen J., FERNANDEZ SANZ, Javier F. Molecular dynamics simulations of Na deposition on the TiO2(110) surface. In: Surface science, 1998, vol. 409, n° 1, p. 92–100. doi: 10.1016/S0039-6028(98)00245-3
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Journal ISSN0039-6028
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