In:
Zeitschrift für Kristallographie - Crystalline Materials, Walter de Gruyter GmbH, Vol. 230, No. 2 ( 2015-2-1), p. 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.
Type of Medium:
Online Resource
ISSN:
2196-7105
,
2194-4946
DOI:
10.1515/zkri-2014-1800
Language:
English
Publisher:
Walter de Gruyter GmbH
Publication Date:
2015
SSG:
13
