TY - JOUR
T1 - Adsorption Geometry and Energy Level Alignment at the PTCDA/TiO2(110) Interface
AU - Rangan, Sylvie
AU - Ruggieri, Charles
AU - Bartynski, Robert
AU - Martínez, José Ignacio
AU - Flores, Fernando
AU - Ortega, José
N1 - Funding Information:
S.R., C.R., and R.B. acknowledge support from the Department of Energy under Grant No. FG02-01ER15256. C.R. acknowledges support from the Peter Lindenfeld Graduate Fellowship. J.I.M. acknowledges funding from the ERC-Synergy Program (Grant ERC-2013-SYG-610256 NANOCOSMOS). F.F. and J.O. acknowledge support from the Spanish Ministerio de Economiá y Competitividad (MINECO) under project MAT2014-59966-R and through the “Mariá de Maeztu” Program for Units of Excellence in R&D (MDM-2014-0377)”.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2018/1/18
Y1 - 2018/1/18
N2 - The adsorption geometry and energy alignment at the PTCDA/TiO2(110) interface are investigated using a combination of experimental and theoretical approaches. The energy alignment is determined experimentally from the occupied and unoccupied states electronic structure measured using X-ray and UV photoemission and inverse photoemission, respectively. Two possible adsorption geometries compatible with previous studies, a flat geometry and a tilted geometry, were explored using DFT techniques, in order to obtain theoretical STM images and energy alignment at the interface. Both STM images simulation and resulting energy alignment point to a tilted geometry for PTCDA on TiO2(110).
AB - The adsorption geometry and energy alignment at the PTCDA/TiO2(110) interface are investigated using a combination of experimental and theoretical approaches. The energy alignment is determined experimentally from the occupied and unoccupied states electronic structure measured using X-ray and UV photoemission and inverse photoemission, respectively. Two possible adsorption geometries compatible with previous studies, a flat geometry and a tilted geometry, were explored using DFT techniques, in order to obtain theoretical STM images and energy alignment at the interface. Both STM images simulation and resulting energy alignment point to a tilted geometry for PTCDA on TiO2(110).
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U2 - 10.1021/acs.jpcb.7b04227
DO - 10.1021/acs.jpcb.7b04227
M3 - Article
C2 - 28631926
AN - SCOPUS:85029857884
SN - 1520-6106
VL - 122
SP - 534
EP - 542
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 2
ER -