@misc{BachhuberAppenDronskowskietal., author = {Bachhuber, Frederik and Appen, J{\"o}rg von and Dronskowski, Richard and Schmidt, Peer and Nilges, Tom and Pfitzner, Arno and Weihrich, Richard}, title = {Van der Waals interactions in selected allotropes of phosphorus}, series = {Zeitschrift f{\"u}r Kristallografie}, volume = {230}, journal = {Zeitschrift f{\"u}r Kristallografie}, number = {2}, issn = {2196-7105}, doi = {10.1515/zkri-2014-1800}, pages = {107 -- 115}, abstract = {Selected allotropes of phosphorus are investigated by different levels of density functional theory (DFT) calculations to evaluate the relative stability orders with a special focus on the role of van der Waals interactions.Phosphorus is an excellent reference system with a large number of allotropes. Starting from low-dimensional molecular (0D, white P) and polymer structures (1D, P nanorods) to layered (2D, black P) and tubular structures (2D and 3D, crystalline forms of red P), covalent structure motifs are interconnected by van der Waals interactions. They are a key factor for the correct energetic description of all P allotropes. A comparative study is carried out within the local density approximation (LDA) and the generalized gradient approximation (GGA), with and without implementation of a dispersion correction by Grimme (GGA-D2). Our intention is to achieve a reasonable agreement of our calculations with experimental data, the plausibility of energy values, and the treatment of long-range interactions. The effect of van der Waals interactions is exemplified for the interlayer distances of black phosphorous and its electronic structure.}, language = {en} } @misc{BachhuberAppenDronskowskietal., author = {Bachhuber, Frederik and Appen, J{\"o}rg von and Dronskowski, Richard and Schmidt, Peer and Nilges, Tom and Pfitzner, Arno and Weihrich, Richard}, title = {The Extended Stability Range of Phosphorus Allotropes}, series = {Angewandte Chemie / International edition}, volume = {53}, journal = {Angewandte Chemie / International edition}, number = {43}, issn = {1521-3773}, doi = {10.1002/anie.201404147}, pages = {11629 -- 11633}, 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.}, language = {en} }