TY - GEN A1 - Bachhuber, Frederik A1 - Appen, Jörg von A1 - Dronskowski, Richard A1 - Schmidt, Peer A1 - Nilges, Tom A1 - Pfitzner, Arno A1 - Weihrich, Richard T1 - The Extended Stability Range of Phosphorus Allotropes T2 - Angewandte Chemie / International edition N2 - 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. KW - density functional calculations KW - phosphorus KW - structure elucidation KW - van der Waals interactions Y1 - 2016 UR - https://opus4.kobv.de/opus4-UBICO/frontdoor/index/index/docId/15658 UR - http://onlinelibrary.wiley.com/doi/10.1002/anie.201404147/full SN - 1521-3773 VL - 53 IS - 43 SP - 11629 EP - 11633 ER -