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Bachhuber, Frederik ; Appen, Joerg von ; Dronskowski, Richard ; Schmidt, Peer ; Nilges, Tom ; Pfitzner, Arno ; Weihrich, Richard

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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Details

Item typeArticle
Journal or Publication TitleZeitschrift 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
DateDecember 2014
InstitutionsChemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
Identification Number
ValueType
10.1515/zkri-2014-1800DOI
KeywordsINITIO 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 Classification600 Technology > 610 Medical sciences Medicine
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgPartially
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-319275
Item ID31927

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