@article{Sanches:2013:10.1557/opl.2013.236,
author = {Sanches, FF and Mallia, G and Harrison, NM},
doi = {10.1557/opl.2013.236},
journal = {Materials Research Society Symposium Proceedings},
pages = {339--344},
title = {Simulating constant current STM images of the rutile TiO<inf>2</inf> (110) surface for applications in solar water splitting},
url = {http://dx.doi.org/10.1557/opl.2013.236},
volume = {1494},
year = {2013}
}

Download

TY  - JOUR
AB  - Solar water splitting has shown promise as a source of environmentally friendly hydrogen fuel. Understanding the interactions between semiconductor surfaces and water is essential to improve conversion efficiencies of water splitting systems. TiO2 has been widely adopted as a reference material and rutile surfaces have been studied experimentally and theoretically. Scanning Tunneling Microscopy (STM) is commonly used to study surfaces, as it probes the atomic and electronic structure of the surface layer. A systematic and transferable method to simulate constant current STM images using local atomic basis set methods is reported. This consists of adding more diffuse p and d functions to the basis sets of surface O and Ti atoms, in order to describe the long range tails of the conduction and valence bands (and, thus, the vacuum above the surface). The rutile TiO2 (HO) surface is considered as a case study. © 2013 Materials Research Society.
AU  - Sanches,FF
AU  - Mallia,G
AU  - Harrison,NM
DO  - 10.1557/opl.2013.236
EP  - 344
PY  - 2013///
SN  - 0272-9172
SP  - 339
TI  - Simulating constant current STM images of the rutile TiO<inf>2</inf> (110) surface for applications in solar water splitting
T2  - Materials Research Society Symposium Proceedings
UR  - http://dx.doi.org/10.1557/opl.2013.236
VL  - 1494
ER  - 

Download