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  - 
TY  - GEN
A1  - Winter, Alette
A1  - Thiel, Kerstin
A1  - Zabel, André
A1  - Klamroth, Tillmann
A1  - Pöppl, Andreas
A1  - Kelling, Alexandra
A1  - Schilde, Uwe
A1  - Taubert, Andreas
A1  - Strauch, Peter
T1  - Tetrahalidocuprates(II) – structure and EPR spectroscopy
BT  - Part 2: tetrachloridocuprates(II)
N2  - We present and discuss the results of crystallographic and electron paramagnetic resonance (EPR) spectroscopic analyses of five tetrachloridocuprate(II) complexes to supply a useful tool for the structural characterisation of the [CuCl4]2− moiety in the liquid state, for example in ionic liquids, or in solution. Bis(benzyltriethylammonium)-, bis(trimethylphenylammonium)-, bis(ethyltriphenylphosphonium)-, bis(benzyltriphenylphosphonium)-, and bis(tetraphenylarsonium)tetrachloridocuprate(II) were synthesised and characterised by elemental, IR, EPR and X-ray analyses. The results of the crystallographic analyses show distorted tetrahedral coordination geometry of all [CuCl4]2− anions in the five complexes and prove that all investigated complexes are stabilised by hydrogen bonds of different intensities. Despite the use of sterically demanding ammonium, phosphonium and arsonium cations to obtain the separation of the paramagnetic Cu(II) centres for EPR spectroscopy no hyperfine structure was observed in the EPR spectra but the principal values of the electron Zeeman tensor, g∥ and g⊥, could be determined. With these EPR data and the crystallographic parameters we were able to carry out a correlation study to anticipate the structural situation of tetrachloridocuprates in different physical states. This correlation is in good agreement with DFT calculations.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 240 
KW  - electron-spin resonance
KW  - liquid-crystal precursors
KW  - copper(II) halide salts
KW  - ionic liquid
KW  - square planar
KW  - tetrachlorocuprate(II) salts
KW  - molecular-structure
KW  - magnetic-properties
KW  - paramagnetic-resonance
KW  - temperature phase
Y1  - 2013
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-95012
SP  - 1019
EP  - 1030
ER  -