TY  - JOUR
A1  - Utecht, Manuel Martin
A1  - Klamroth, Tillmann
T1  - Local resonances in STM manipulation of chlorobenzene on Si(111)-7x7
BT  - performance of different cluster models and density functionals
JF  - Molecular physics
N2  - Hot localised charge carriers on the Si(111)-7x7 surface are modelled by small charged clusters. Such resonances induce non-local desorption, i.e. more than 10 nm away from the injection site, of chlorobenzene in scanning tunnelling microscope experiments. We used such a cluster model to characterise resonance localisation and vibrational activation for positive and negative resonances recently. In this work, we investigate to which extent the model depends on details of the used cluster or quantum chemistry methods and try to identify the smallest possible cluster suitable for a description of the neutral surface and the ion resonances. Furthermore, a detailed analysis for different chemisorption orientations is performed. While some properties, as estimates of the resonance energy or absolute values for atomic changes, show such a dependency, the main findings are very robust with respect to changes in the model and/or the chemisorption geometry. [GRAPHICS] .
KW  - DFT
KW  - cluster model
KW  - charge localisation
KW  - STM
Y1  - 2018
U6  - https://doi.org/10.1080/00268976.2018.1442939
SN  - 0026-8976
SN  - 1362-3028
VL  - 116
IS  - 13
SP  - 1687
EP  - 1696
PB  - Routledge, Taylor & Francis Group
CY  - Abingdon
ER  - 
TY  - GEN
A1  - Utecht, Manuel Martin
A1  - Klamroth, Tillmann
T1  - Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7
BT  - performance of different cluster models and density functionals
T2  - Molecular Physics
N2  - Hot localised charge carriers on the Si(111)-7×7 surface are modelled by small charged clusters. Such resonances induce non-local desorption, i.e. more than 10 nm away from the injection site, of chlorobenzene in scanning tunnelling microscope experiments. We used such a cluster model to characterise resonance localisation and vibrational activation for positive and negative resonances recently. In this work, we investigate to which extent the model depends on details of the used cluster or quantum chemistry methods and try to identify the smallest possible cluster suitable for a description of the neutral surface and the ion resonances. Furthermore, a detailed analysis for different chemisorption orientations is performed. While some properties, as estimates of the resonance energy or absolute values for atomic changes, show such a dependency, the main findings are very robust with respect to changes in the model and/or the chemisorption geometry.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 463 
KW  - DFT
KW  - cluster model
KW  - charge localisation
KW  - STM
Y1  - 2018
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-412970
ER  -