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Can I read Van der Waals interactions in selected allotropes of phosphorus on EtoBox?
Van der Waals interactions in selected allotropes of phosphorus by Frederik Bachhuber; Joerg von Appen; Richard Dronskowski; Peer Schmidt; Tom Nilges; Arno Pfitzner; Richard Weihrich is a Chemistry article available to read on EtoBox.
What is Van der Waals interactions in selected allotropes of phosphorus about?
## 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.
Who reads Van der Waals interactions in selected allotropes of phosphorus?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Frederik Bachhuber; Joerg von Appen; Richard Dronskowski; Peer Schmidt; Tom Nilges; Arno Pfitzner; Richard Weihrich
- Publisher
- Walter de Gruyter GmbH
- Published
- 2014
- Language
- EN
- Field
- Chemistry (Physical Sciences)