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.
Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study
Lukas Eugen Marsoner Steinkasserer, Nicola Gaston, Beate Paulus; Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study. J. Chem. Phys. 21 April 2015; 142 (15): 154701. https://doi.org/10.1063/1.4917170
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