Title:
Weak interactions in Graphane/BN systems under static electric fields - A
periodic ab-initio study
Author(s):
Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate
Year of publication:
2015
Available Date:
2015-06-12T08:31:56.351Z
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.
DDC-Classification:
530 Physik
Publication Type:
Wissenschaftlicher Artikel
Also published in:
The Journal of Chemical Physics. - 142 (2015), 15, Artikel Nr. 154701
URL of the Original Publication:
DOI of the Original Publication:
Department/institution:
Biologie, Chemie, Pharmazie
