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

Marsoner Steinkasserer, Lukas E. and Gaston, Nicola and Paulus, Beate – 2015

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.

Title
Weak interactions in Graphane/BN systems under static electric fields-A periodic ab-initio study
Author
Marsoner Steinkasserer, Lukas E. and Gaston, Nicola and Paulus, Beate
Date
2015
Identifier
DOI: 10.1063/1.4917170
Source(s)
Citation
J. Chem. Phys. 2015, 142, 154701