@article{KrivenkovMarchenkoSanchezBarrigaetal.2021,
  author    = {Krivenkov, Maxim and Marchenko, Dimitry and S{\´a}nchez-Barriga, Jaime and Golias, Evangelos and Rader, Oliver and Varykhalov, Andrei},
  title     = {Origin of the band gap in Bi-intercalated graphene on Ir(111)},
  series = {2D Materials},
  volume    = {8},
  journal   = {2D Materials},
  number    = {3},
  publisher = {IOP Publ. Ltd.},
  address   = {Bristol},
  issn      = {2053-1583},
  doi       = {10.1088/2053-1583/abd1e4},
  pages     = {15},
  year      = {2021},
  abstract  = {Proximity to heavy sp-elements is considered promising for reaching a band gap in graphene that could host quantum spin Hall states. The recent report of an induced spin-orbit gap of 0.2 eV in Pb-intercalated graphene detectable by spin-resolved photoemission has spurred renewed interest in such systems (Klimovskikh et al 2017 ACS Nano 11, 368). In the case of Bi intercalation an even larger band gap of 0.4 eV has been observed but was assigned to the influence of a dislocation network (Warmuth et al 2016 Phys. Rev. B 93, 165 437). Here, we study Bi intercalation under graphene on Ir(111) and report a nearly ideal graphene dispersion without band replicas and no indication of hybridization with the substrate. The band gap is small (0.19 eV) and can be tuned by +/- 25 meV through the Bi coverage. The Bi atomic density is higher than in the recent report. By spin-resolved photoemission we exclude induced spin-orbit interaction as origin of the gap. Quantitative agreement of a photoemission intensity analysis with the measured band gap suggests sublattice symmetry breaking as one of the possible band gap opening mechanisms. We test several Bi structures by density functional theory. Our results indicate the possibility that Bi intercalates in the phase of bismuthene forming a graphene-bismuthene van der Waals heterostructure.},
  language  = {en}
}
@article{KrivenkovGoliasMarchenkoetal.2017,
  author    = {Krivenkov, Maxim and Golias, Evangelos and Marchenko, Dmitry and Sanchez-Barriga, Jaime and Bihlmayer, Gustav and Rader, Oliver and Varykhalov, Andrei},
  title     = {Nanostructural origin of giant Rashba effect in intercalated graphene},
  series = {2D Materials},
  volume    = {4},
  journal   = {2D Materials},
  number    = {3},
  publisher = {IOP Publ. Ltd.},
  address   = {Bristol},
  issn      = {2053-1583},
  doi       = {10.1088/2053-1583/aa7ad8},
  pages     = {11},
  year      = {2017},
  abstract  = {To enhance the spin-orbit interaction in graphene by a proximity effect without compromising the quasi-free-standing dispersion of the Dirac cones means balancing the opposing demands for strong and weak graphene-substrate interaction. So far, only the intercalation of Au under graphene/Ni(111) has proven successful, which was unexpected since graphene prefers a large separation (similar to 3.3 angstrom) from a Au monolayer in equilibrium. Here, we investigate this system and find the solution in a nanoscale effect. We reveal that the Au largely intercalates as nanoclusters. Our density functional theory calculations show that the graphene is periodically stapled to the Ni substrate, and this attraction presses graphene and Au nanoclusters together. This, in turn, causes a Rashba effect of the giant magnitude observed in experiment. Our findings show that nanopatterning of the substrate can be efficiently used for engineering of spin-orbit effects in graphene.},
  language  = {en}
}
@article{UtechtKlamroth2018,
  author    = {Utecht, Manuel Martin and Klamroth, Tillmann},
  title     = {Local resonances in STM manipulation of chlorobenzene on Si(111)-7x7},
  series = {Molecular physics},
  volume    = {116},
  journal   = {Molecular physics},
  number    = {13},
  publisher = {Routledge, Taylor \& Francis Group},
  address   = {Abingdon},
  issn      = {0026-8976},
  doi       = {10.1080/00268976.2018.1442939},
  pages     = {1687 -- 1696},
  year      = {2018},
  abstract  = {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] .},
  language  = {en}
}
@misc{UtechtKlamroth2018,
  author    = {Utecht, Manuel Martin and Klamroth, Tillmann},
  title     = {Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7},
  series = {Molecular Physics},
  journal   = {Molecular Physics},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-412970},
  pages     = {11},
  year      = {2018},
  abstract  = {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.},
  language  = {en}
}
@phdthesis{Zenichowski2012,
  author    = {Zenichowski, Karl},
  title     = {Quantum dynamical study of Si(100) surface-mounted, STM-driven switches at the atomic and molecular scale},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-62156},
  school      = {Universit{\"a}t Potsdam},
  year      = {2012},
  abstract  = {The aim of this thesis is the quantum dynamical study of two examples of scanning tunneling microscope (STM)-controllable, Si(100)(2x1) surface-mounted switches of atomic and molecular scale. The first example considers the switching of single H-atoms between two dangling-bond chemisorption sites on a Si-dimer of the Si(100) surface (Grey et al., 1996). The second system examines the conformational switching of single 1,5-cyclooctadiene molecules chemisorbed on the Si(100) surface (Nacci et al., 2008). The temporal dynamics are provided by the propagation of the density matrix in time via an according set of equations of motion (EQM). The latter are based on the open-system density matrix theory in Lindblad form. First order perturbation theory is used to evaluate those transition rates between vibrational levels of the system part. In order to account for interactions with the surface phonons, two different dissipative models are used, namely the bilinear, harmonic and the Ohmic bath model. IET-induced vibrational transitions in the system are due to the dipole- and the resonance-mechanism. A single surface approach is used to study the influence of dipole scattering and resonance scattering in the below-threshold regime. Further, a second electronic surface was included to study the resonance-induced switching in the above-threshold regime. Static properties of the adsorbate, e.g., potentials and dipole function and potentials, are obtained from quantum chemistry and used within the established quantum dynamical models.},
  language  = {en}
}