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Steinkasserer LE, Gaston N, Paulus B. Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study. J Chem Phys. 2015;142(15):154701doi: 10.1063/1.4917170.
Steinkasserer, L. E., Gaston, N., & Paulus, B. (2015). Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study. The Journal of chemical physics, 142(15), 154701. https://doi.org/10.1063/1.4917170
Steinkasserer, Lukas Eugen Marsoner, et al. "Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study." The Journal of chemical physics vol. 142,15 (2015): 154701. doi: https://doi.org/10.1063/1.4917170
Steinkasserer LE, Gaston N, Paulus B. Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study. J Chem Phys. 2015 Apr 21;142(15):154701. doi: 10.1063/1.4917170. PMID: 25903899.
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J Chem Phys. 2015 Apr 21;142(15):154701. doi: 10.1063/1.4917170.

Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study.

The Journal of chemical physics

Lukas Eugen Marsoner Steinkasserer, Nicola Gaston, Beate Paulus

Affiliations

  1. Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
  2. MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, P.O. Box 600, 6140 Wellington, New Zealand.

PMID: 25903899 DOI: 10.1063/1.4917170

Abstract

Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

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