title: The extended stability range of phosphorus allotropes.
abstract: 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.
authors.affiliation: Institut für Anorganische Chemie, Universität Regensburg, Universitätsstraße 31, 93040 Regensburg (Germany) http://www.uni-regensburg.de/chemie-pharmazie/anorganische-chemie-weihrich/index.html.
authors.forename: Frederik
authors.initials: F
authors.lastname: Bachhuber
authors.forename: Jörg
authors.initials: J
authors.lastname: von Appen
authors.forename: Richard
authors.initials: R
authors.lastname: Dronskowski
authors.forename: Peer
authors.initials: P
authors.lastname: Schmidt
authors.forename: Tom
authors.initials: T
authors.lastname: Nilges
authors.forename: Arno
authors.initials: A
authors.lastname: Pfitzner
authors.forename: Richard
authors.initials: R
authors.lastname: Weihrich
keywords: density functional calculations; phosphorus; structure elucidation; van der Waals interactions