TY - GEN A1 - Bachhuber, Frederik A1 - Appen, Jörg von A1 - Dronskowski, Richard A1 - Schmidt, Peer A1 - Nilges, Tom A1 - Pfitzner, Arno A1 - Weihrich, Richard T1 - Van der Waals interactions in selected allotropes of phosphorus T2 - Zeitschrift für Kristallografie N2 - Selected allotropes of phosphorus are investigated by different levels of density functional theory (DFT) calculations to evaluate the relative stability orders with a special focus on the role of van der Waals interactions.Phosphorus is an excellent reference system with a large number of allotropes. Starting from low-dimensional molecular (0D, white P) and polymer structures (1D, P nanorods) to layered (2D, black P) and tubular structures (2D and 3D, crystalline forms of red P), covalent structure motifs are interconnected by van der Waals interactions. They are a key factor for the correct energetic description of all P allotropes. A comparative study is carried out within the local density approximation (LDA) and the generalized gradient approximation (GGA), with and without implementation of a dispersion correction by Grimme (GGA-D2). Our intention is to achieve a reasonable agreement of our calculations with experimental data, the plausibility of energy values, and the treatment of long-range interactions. The effect of van der Waals interactions is exemplified for the interlayer distances of black phosphorous and its electronic structure. KW - allotropes KW - band structure KW - DFT KW - phosphorous KW - stability KW - van der Waals Y1 - 2015 U6 - https://doi.org/10.1515/zkri-2014-1800 SN - 2196-7105 VL - 230 IS - 2 SP - 107 EP - 115 ER - TY - GEN A1 - Bachhuber, Frederik A1 - Appen, Jörg von A1 - Dronskowski, Richard A1 - Schmidt, Peer A1 - Nilges, Tom A1 - Pfitzner, Arno A1 - Weihrich, Richard T1 - The Extended Stability Range of Phosphorus Allotropes T2 - Angewandte Chemie / International edition N2 - Phosphorus displays fascinating structural diversity and the discovery of new modifications continues to attract attention. In this work, a complete stability range of known and novel crystalline allotropes of phosphorus is described for the first time. This includes recently discovered tubular modifications and the prediction of not-yet-known crystal structures of [P12] nanorods and not-yet-isolated [P14] nanorods. Despite significant structural differences, all P allotropes consist of covalent substructures, which are held together by van der Waals interactions. Their correct reproduction by ab initio calculations is a core issue of current research. While some predictions with the established DFT functionals GGA and LDA differ significantly from experimental data in the description of the P allotropes, consistently excellent agreement with the GGA-D2 approach is used to predict the solid structures of the P nanorods. KW - density functional calculations KW - phosphorus KW - structure elucidation KW - van der Waals interactions Y1 - 2014 UR - http://onlinelibrary.wiley.com/doi/10.1002/anie.201404147/full U6 - https://doi.org/10.1002/anie.201404147 SN - 1521-3773 VL - 53 IS - 43 SP - 11629 EP - 11633 ER - TY - GEN A1 - Osters, Oliver A1 - Nilges, Tom A1 - Bachhuber, Frederik A1 - Pielnhofer, Florian A1 - Weihrich, Richard A1 - Schöneich, Michael A1 - Schmidt, Peer T1 - Synthesis and Identification of Metastable Compounds: Black Arsenic—Science or Fiction? T2 - Angewandte Chemie / International edition N2 - Back in black: All metastable and stable phases can be identified for the solid solution arsenic/phosphorus by a combination of quantum-chemical calculations and investigations of the phase formation. Reaction paths for phase formations and transitions in situ were also evaluated. The results show that orthorhombic black arsenic (o-As) is metastable in pure form and has only been previously obtained by stabilizing impurities. KW - arsenic KW - metastable phases KW - phase formation KW - phosphorus KW - solid-state structures Y1 - 2012 UR - http://onlinelibrary.wiley.com/doi/10.1002/anie.201106479/abstract U6 - https://doi.org/10.1002/anie.201106479 SN - 1521-3773 VL - 51 IS - 12 SP - 2994 EP - 2997 ER - TY - GEN A1 - Trieschmann, Jan A1 - Schmidt, Frederik A1 - Mussenbrock, Thomas T1 - Particle-in-Cell/Test-Particle Simulations of Technological Plasmas: Sputtering Transport in Capacitive Radio Frequency Discharges T2 - Plasma Processes and Polymers Y1 - 2017 U6 - https://doi.org/10.1002/ppap.201600140 SN - 1612-8869 VL - 14 IS - 1-2 SP - 1600140 ER - TY - GEN A1 - Schöneich, Michael A1 - Hohmann, Andrea A1 - Schmidt, Peer A1 - Pielnhofer, Florian A1 - Bachhuber, Frederik A1 - Weihrich, Richard A1 - Osters, Oliver A1 - Köpf, Marianne A1 - Nilges, Tom T1 - Element allotropes and polyanion compounds of pnicogenes and chalcogenes: stability, mechanisms of formation, controlled synthesis and characterization T2 - Zeitschrift für Kristallographie - Crystalline Materials N2 - The application of the EnPhaSyn (theoretical Energy diagrams, experimental Phase formation, Synthesis and characterisation) concept is reviewed with respect to prediction of structures and stability of element allotropes and compound polymorphs, their phase formation and transition processes, and their directed synthesis, respectively. Therein, the relative energetical stability (En) of target compounds and possible decomposition are determined from quantum chemical DFT calculations. Phase formation and transition (Pha) is probed by a gas balance method, developed as high temperature gas balance concept. It helped to study the synthesis and stability range of several compounds experimentally. Applications of the concept and synthesis principles (Syn) of non-equilibrium phases are presented for allotropes of P, As, P1-xAsx, as well as binary and ternary compounds including the Zintl and Laves like phases IrPTe, NiP2, CoSbS, NiBiSe, Li0.2CdP2, Cu3CdCuP10, and Cd4Cu7As. KW - Arsenic KW - Phosporus KW - DFT KW - energy diagram KW - polymorph structure Y1 - 2017 UR - https://www.degruyter.com/view/j/zkri.ahead-of-print/zkri-2016-1966/zkri-2016-1966.xml U6 - https://doi.org/10.1515/zkri-2016-1966 SN - 2194-4946 VL - 232 IS - 1-3 SP - 91 EP - 105 ER - TY - GEN A1 - Pielnhofer, Florian A1 - Bachhuber, Frederik A1 - Schmidt, Peer A1 - Nilges, Tom A1 - Weihrich, Richard T1 - Mit DFT-Modellierungen zu neuen Polyanionenverbindungen T2 - Zeitschrift für Anorganische und Allgemeine Chemie N2 - Verbindungen mit ionischen Baueinheiten erweisen sich als geeignete Materialien zur Energie- und Ressourcennutzung. Beispiele sind Li-Elektrodenmaterialien oder neue Thermoelektrika, die aufgrund ihrer Teilstrukturen schaltbar werden. Das Design neuer funktionaler Materialien verlangt dabei nach einem grundlegenden Verständnis von Struktur-Eigenschafts-Beziehungen, metastabilen Strukturen und Umwandlungen. Dies bedarf des Einsatzes kombinierter experimenteller und theoretischer Methoden. Zur systematischen Erforschung metastabiler Strukturen wurde jüngst das Konzept der Strukturvorhersage in Energielandschaften mit ab initio Methoden auf das System P1-xAsx angewandt und mit experimentellen Messungen verknüpft. Im nächsten Schritt wurden Verbindungen mit ionischen Teilstrukturen des As, Sb, Se und Te untersucht. Modellhaft wurden nun Zintl-Systemen wie IrPTe und PtSnTe neue mögliche metastabile Strukturen identifiziert und auf Funktionalisierungen untersucht. KW - DFT KW - Chalcogenides Y1 - 2012 UR - http://onlinelibrary.wiley.com/doi/10.1002/zaac.201204137/full U6 - https://doi.org/10.1002/zaac.201204137 N1 - Poster VL - 638 IS - 10 SP - S. 1634 ER - TY - GEN A1 - Nilges, Tom A1 - Osters, Oliver A1 - Schmidt, Peer A1 - Schöneich, Michael A1 - Weihrich, Richard A1 - Bachhuber, Frederik T1 - Untersuchungen zur Bildung von schwarzem Arsen T2 - Zeitschrift für Anorganische und Allgemeine Chemie N2 - Das Mineralisatorkonzept für Polypniktide, basierend auf PbI2 als Mineralisator, wurde erfolgreich zur Synthese der festen Lösung von ortho-rhombischem, schwarzen As1–xPx eingesetzt (x = 0.17-1). Die Zellparameter von As0.83P0.17 sind identisch mit den Literaturwerten des As(schwarz). Aus Pulver- und Einkristalldaten bei variabler Zusammensetzung ist es möglich, das Zellvolumen und die Gitterparameter von reinem, schwarzen Arsen abzuleiten. Die Analyse der Phasenbildung basiert auf der Bestimmung der Gleichgewichtsdrücke der Intermediate Au2P3 und Asgrau sowie von PbI2 im Vergleich zu As1–xPx(schwarz): Die Kondensation erfolgt unterhalb 600 °C aus einer komplexen Gasphase (u.a. AsnP4–n). KW - Phosphorus KW - Arsenic KW - Crystal structure Y1 - 2010 UR - http://onlinelibrary.wiley.com/doi/10.1002/zaac.201008019/full U6 - https://doi.org/10.1002/zaac.201008019 VL - 636 IS - 11 SP - S. 46 ER - TY - GEN A1 - Schmidt, Frederik A1 - Trieschmann, Jan A1 - Brinkmann, Ralf Peter A1 - Mussenbrock, Thomas T1 - Nonlinear interaction of capacitive discharges and power matching networks T2 - Bulletin of the American Physical Society Y1 - 2017 SN - 0003-0503 N1 - 70th Annual Gaseous Electronics Conference, Monday–Friday, November 6–10, 2017, Pittsburgh, Pennsylvania VL - 62 IS - 10 ER - TY - GEN A1 - Schmidt, Frederik A1 - Mussenbrock, Thomas A1 - Trieschmann, Jan T1 - Consistent Simulation of Capacitive Radio-Frequency Discharges and External Matching Networks T2 - Plasma Sources Science and Technology Y1 - 2018 U6 - https://doi.org/10.1088/1361-6595/aae429 SN - 1361-6595 SN - 0963-0252 VL - 27 IS - 10 ER - TY - GEN A1 - Schmidt, Frederik A1 - Schulze, Julian A1 - Johnson, Erik A1 - Booth, Jean-Paul A1 - Keil, Douglas A1 - French, David M. A1 - Trieschmann, Jan A1 - Mussenbrock, Thomas T1 - Multi Frequency Matching for Voltage Waveform Tailoring T2 - Plasma Sources Science and Technology Y1 - 2018 U6 - https://doi.org/10.1088/1361-6595/aad2cd SN - 0963-0252 SN - 1361-6595 VL - 27 IS - 9 ER - TY - GEN A1 - Schmidt, Frederik A1 - Trieschmann, Jan A1 - Gergs, Tobias A1 - Mussenbrock, Thomas T1 - A generic method for equipping arbitrary rf discharge simulation frameworks with external lumped element circuits T2 - Journal of Applied Physics Y1 - 2019 U6 - https://doi.org/10.1063/1.5091965 SN - 1089-7550 SN - 0021-8979 VL - 125 IS - 17 SP - 173106 ER -