Research

Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction


Reference:

Pussi, K., Matilainen, A., Dhanak, V. R., Walsh, A., Egdell, R. G. and Zhang, K. H. L., 2012. Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction. Surface Science, 606 (1-2), pp. 1-6.

Related documents:

This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below. (Contact Author)

Official URL:

http://dx.doi.org/10.1016/j.susc.2011.07.014

Abstract

The surface structure of In2O3(111) has been investigated by dynamical analysis of low energy electron diffraction data, in conjunction with first principles calculations using density functional theory. The experimental data set consisted of eight independent beams whose intensities were measured for incident energies in the range between 25 eV and 250 eV. In fitting the experimental data it was essential to treat the radii of In and O spheres as variable parameters: following this procedure a final Pendry R factor of 0.31 was obtained. The LEED results are compatible with the calculations and both analyses suggest that the surface structure involves only small vertical relaxations in the outermost of the {[O 2-]12 24-[In 3+]16 48+[O 2-]12 24-} quadrupolar units that define the (111) surface. The ab initio slab calculations also confirm that lateral relaxations not considered in fitting the experimental data are of very minor importance.

Details

Item Type Articles
CreatorsPussi, K., Matilainen, A., Dhanak, V. R., Walsh, A., Egdell, R. G. and Zhang, K. H. L.
DOI10.1016/j.susc.2011.07.014
DepartmentsFaculty of Science > Chemistry
Research CentresCentre for Sustainable Chemical Technologies
RefereedYes
StatusPublished
ID Code26798

Export

Actions (login required)

View Item