Bachhuber, Frederik and von Appen, Joerg and Dronskowski, Richard and Schmidt, Peer and Nilges, Tom and Pfitzner, Arno and Weihrich, Richard (2015) Van der Waals interactions in selected allotropes of phosphorus. ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 230 (2). pp. 107-115. ISSN 2194-4946, 2196-7105
Full text not available from this repository. (Request a copy)Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; AUGMENTED-WAVE METHOD; BLACK PHOSPHORUS; CRYSTAL-STRUCTURE; CORRELATION-ENERGY; WHITE PHOSPHORUS; DISPERSION CORRECTIONS; RED PHOSPHORUS; ELECTRON-GAS; allotropes; band structure; DFT; phosphorous; stability; van der Waals |
| Subjects: | 600 Technology > 610 Medical sciences Medicine |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Jul 2019 13:03 |
| Last Modified: | 24 Jul 2019 13:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5999 |
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