TY  - JOUR
A1  - Muessig, Jonas H.
A1  - Lisinetskaya, Polina
A1  - Dewhurst, Rian D.
A1  - Bertermann, Rüdiger
A1  - Thaler, Melanie
A1  - Mitric, Roland
A1  - Braunschweig, Holger
T1  - Tetraiododiborane(4) (B\(_2\)I\(_4\)) is a Polymer based on sp\(^3\) Boron in the Solid State
JF  - Angewandte Chemie International Edition
N2  - Herein we present the first solid‐state structures of tetraiododiborane(4) (B\(_2\)I\(_4\)), which was long believed to exist in all phases as discrete molecules with planar, tricoordinate boron atoms, like the lighter tetrahalodiboranes(4) B\(_2\)F\(_4\), B\(_2\)Cl\(_4\), and B\(_2\)Br\(_4\). Single‐crystal X‐ray diffraction, solid‐state NMR, and IR measurements indicate that B\(_2\)I\(_4\) in fact exists as two different polymeric forms in the solid state, both of which feature boron atoms in tetrahedral environments. DFT calculations are used to simulate the IR spectra of the solution and solid‐state structures, and these are compared with the experimental spectra.
KW  - boron tetraiodide
KW  - boron
KW  - density functional theory
KW  - diborane
KW  - halides
KW  - solid-state sturcture
Y1  - 2020
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-209428
VL  - 59
ER  - 
TY  - JOUR
A1  - Fleszar, Andrzej
A1  - Hanke, Werner
T1  - Two-dimensional metallicity with a large spin-orbit splitting: DFT calculations of the atomic, electronic, and spin structures of the Au/Ge(111)-(√3 x √3)R30° surface
JF  - Advances in Condensed Matter Physics
N2  - Density functional theory (DFT) is applied to study the atomic, electronic, and spin structures of the Au monolayer at the Ge(111) surface. It is found that the theoretically determined most stable atomic geometry is described by the conjugated honeycomb-chained-trimer (CHCT) model, in a very good agreement with experimental data. The calculated electronic structure of the system, being in qualitatively good agreement with the photoemission measurements, shows fingerprints of the many-body effects (self-interaction corrections) beyond the LDA or GGA approximations. The most interesting property of this surface system is the large spin splitting of its metallic surface bands and the undulating spin texture along the hexagonal Fermi contours, which highly resembles the spin texture at the Dirac state of the topological insulator Bi\(_{2}\)Te\(_{3}\). These properties make this system particularly interesting from both fundamental and technological points of view.
KW  - topological insulators
KW  - gas
KW  - density functional theory
KW  - conjugated honeycomb-chained-trimer
KW  - spin structures
KW  - Au/Ge(111)
Y1  - 2015
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-149221
VL  - 2015
IS  - 531498
ER  - 
TY  - JOUR
A1  - Shityakov, Sergey
A1  - Roewer, Norbert
A1  - Förster, Carola
A1  - Broscheit, Jens-Albert
T1  - In silico modeling of indigo and Tyrian purple single-electron nano-transistors using density functional theory approach
JF  - Nanoscale Research Letters
N2  - The purpose of this study was to develop and implement an in silico model of indigoid-based single-electron transistor (SET) nanodevices, which consist of indigoid molecules from natural dye weakly coupled to gold electrodes that function in a Coulomb blockade regime. The electronic properties of the indigoid molecules were investigated using the optimized density-functional theory (DFT) with a continuum model. Higher electron transport characteristics were determined for Tyrian purple, consistent with experimentally derived data. Overall, these results can be used to correctly predict and emphasize the electron transport functions of organic SETs, demonstrating their potential for sustainable nanoelectronics comprising the biodegradable and biocompatible materials.
KW  - density functional theory
KW  - indigo
KW  - Tyrian purple
KW  - single-electron transistor
Y1  - 2017
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-158332
VL  - 12
IS  - 439
ER  - 
TY  - JOUR
A1  - Lüftner, Daniel
A1  - Milko, Matus
A1  - Huppmann, Sophia
A1  - Scholz, Markus
A1  - Ngyuen, Nam
A1  - Wießner, Michael
A1  - Schöll, Achim
A1  - Reinert, Friedrich
A1  - Puschnig, Peter
T1  - CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory
JF  - Journal of Electron Spectroscopy and Related Phenomena
N2  - Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface.
KW  - density functional theory
KW  - angle-resolved photoemission spectroscopy
KW  - organic molecule
KW  - organic–metal interface
Y1  - 2014
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-120986
SN  - 0368-2048
VL  - 195
ER  - 
TY  - JOUR
A1  - El-Kareh, Lydia
A1  - Bihlmayer, Gustav
A1  - Buchter, Arne
A1  - Bentmann, Hendrik
A1  - Blügel, Stefan
A1  - Reinert, Friedrich
A1  - Bode, Matthias
T1  - A combined experimental and theoretical study of Rashba-split surface states on the ( √3x√3) Pb/Ag (111)R30° surface
N2  - We report on a combined low-temperature scanning tunneling spectroscopy (STS), angle-resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) investigation of the ( √3x√3) Pb/Ag (111)R30° surface alloy which provides a giant Rashba-type spin splitting. With STS we observed spectroscopic features that are assigned to two hole-like Rashba-split bands in the unoccupied energy range. By means of STS and quantum interference mapping we determine the band onsets, splitting strengths, and dispersions for both bands. The unambiguous assignment of scattering vectors is achieved by comparison to ARPES measurements. While intra-band scattering is found for both Rashba bands, inter-band scattering is only observed in the occupied energy range. Spin- and orbitally-resolved band structures were obtained by DFT calculations. Considering the scattering between states of different spin- and orbital character, the apparent deviation between experimentally observed scattering events and the theoretically predicted spin polarization could be resolved.
KW  - Rashba effect
KW  - spin–orbit coupling
KW  - scanning tunneling microscopy
KW  - angle resolved photo emission spectroscopy
KW  - density functional theory
Y1  - 2014
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-112786
ER  -