Van der Waals interactions in selected allotropes of phosphorous

URN to cite this document:: urn:nbn:de:bvb:355-epub-319872
DOI to cite this document:: 10.5283/epub.31987

Bachhuber, Frederik ; van Appen, Jörg ; Dronskowski, Richard ; Pfitzner, Arno ; Nilges, Tom ; Schmidt, P. ; Weihrich, Richard

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Date of publication of this fulltext: 29 Jun 2015 12:25

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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) ...