Bachhuber, Frederik and von Appen, Joerg and Dronskowski, Richard and Schmidt, Peer and Nilges, Tom and Pfitzner, Arno and Weihrich, Richard (2014) The Extended Stability Range of Phosphorus Allotropes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53 (43). pp. 11629-11633. ISSN 1433-7851, 1521-3773
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BLACK PHOSPHORUS; CRYSTAL-STRUCTURE; RED PHOSPHORUS; BASIS-SET; CHEMISTRY; REPRESENTATION; SEMICONDUCTOR; density functional calculations; phosphorus; structure elucidation; van der Waals interactions |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Aug 2019 07:37 |
| Last Modified: | 12 Aug 2019 07:37 |
| URI: | https://pred.uni-regensburg.de/id/eprint/9340 |
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