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Van der Waals interactions in selected allotropes of phosphorus

URN to cite this document:
urn:nbn:de:bvb:355-epub-319275
Bachhuber, Frederik ; Appen, Joerg von ; Dronskowski, Richard ; Schmidt, Peer ; Nilges, Tom ; Pfitzner, Arno ; Weihrich, Richard
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Date of publication of this fulltext: 16 Jun 2015 10:09


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) ...

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