The Extended Stability Range of Phosphorus Allotropes

  • 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.

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Metadaten
Author: Frederik BachhuberGND, Jörg von AppenGND, Richard Dronskowski, Peer SchmidtORCiD, Tom Nilges, Arno Pfitzner, Richard Weihrich
URL:http://onlinelibrary.wiley.com/doi/10.1002/anie.201404147/full
DOI:https://doi.org/10.1002/anie.201404147
ISSN:1521-3773
Title of the source (German):Angewandte Chemie / International edition
Document Type:Scientific journal article peer-reviewed
Language:English
Year of publication:2014
Tag:density functional calculations; phosphorus; structure elucidation; van der Waals interactions
Volume/Year:53
Issue number:43
First Page:11629
Last Page:11633
Faculty/Chair:Fakultät 2 Umwelt und Naturwissenschaften / FG Anorganische Chemie
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