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The Extended Stability Range of Phosphorus Allotropes
Author(s) -
Bachhuber Frederik,
von Appen Jörg,
Dronskowski Richard,
Schmidt Peer,
Nilges Tom,
Pfitzner Arno,
Weihrich Richard
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201404147
Subject(s) - van der waals force , nanorod , materials science , chemical physics , ab initio , phosphorus , stability (learning theory) , covalent bond , density functional theory , nanotechnology , computational chemistry , crystallography , molecule , chemistry , computer science , organic chemistry , machine learning , metallurgy
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 [P 12 ] nanorods and not‐yet‐isolated [P 14 ] 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.