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Van der Waals interactions in selected allotropes of phosphorus
Bachhuber, Frederik, Appen, Joerg von, Dronskowski, Richard, Schmidt, Peer, Nilges, Tom
, Pfitzner, Arno
and Weihrich, Richard
(2014)
Van der Waals interactions in selected allotropes of phosphorus.
Zeitschrift für Kristallographie - Crystalline Materials 230 (2), pp. 107-115.
Date of publication of this fulltext: 16 Jun 2015 10:09
Article
DOI to cite this document: 10.5283/epub.31927
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) ...
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.
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| Item type | Article | ||||
| Journal or Publication Title | Zeitschrift für Kristallographie - Crystalline Materials | ||||
| Publisher: | WALTER DE GRUYTER GMBH | ||||
|---|---|---|---|---|---|
| Place of Publication: | BERLIN | ||||
| Volume: | 230 | ||||
| Number of Issue or Book Chapter: | 2 | ||||
| Page Range: | pp. 107-115 | ||||
| Date | December 2014 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich | ||||
| Identification Number |
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| 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 | ||||
| Dewey Decimal Classification | 600 Technology > 610 Medical sciences Medicine | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Partially | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-319275 | ||||
| Item ID | 31927 |
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