Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5423777 | Surface Science | 2009 | 13 Pages |
Abstract
We present theoretical and experimental study of the structural and electronic properties of the Ti/W(1Â 1Â 1) adsorption system. Atomic arrangements of the considered surfaces and their electronic structures have been obtained from first-principles pseudopotential calculations based on the density functional theory in a plane-wave-basis implementation. The corresponding experimental data have been provided by photofield emission spectroscopy. Investigations of the clean and Ti-covered W(1Â 1Â 1) surfaces indicate substantial structural relaxations deep into the substrate, and a noticeable modification of the surface electronic properties of the system induced already by a thin film of titanium. Configuration with adatoms positioned in substrate-lattice-continuation (i.e., deep-hollow) sites is found to be energetically most favorable. A good agreement between the measured photofield emission spectra and the computed local-density-of-states distributions confirms our theoretical predictions for a clean W(1Â 1Â 1) substrate as well as Ti coverages of 0.25 and 1Â ML.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
P. Ha¸dzel, L. Jurczyszyn, R. Kucharczyk,