Alternative stacking sequences in hexagonal boron nitride
نویسندگان
چکیده
منابع مشابه
Stacking and registry effects in layered materials: the case of hexagonal boron nitride.
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is ident...
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A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions. With appropriate parameterization, the potential is able to simultaneously capture wel...
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ژورنال
عنوان ژورنال: 2D Materials
سال: 2019
ISSN: 2053-1583
DOI: 10.1088/2053-1583/ab0e24