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Van der Waals interactions in selected allotropes of phosphorus

Bachhuber, Frederik, Appen, Joerg von, Dronskowski, Richard, Schmidt, Peer, Nilges, Tom, Pfitzner, Arno and Weihrich, Richard (2014) Van der Waals interactions in selected allotropes of phosphorus. Zeitschrift für Kristallographie - Crystalline Materials 230 (2), pp. 107-115.

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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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Item type:Article
Date:December 2014
Institutions:Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
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Keywords:allotropes; band structure; DFT; phosphorous; stability; van der Waals
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Item ID:31927
Owner only: item control page


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