All Outputs (2)

AIRBED: a simplified density functional theory model for physisorption on surfaces (2019)
Journal Article
Mason, S. E., Beton, P. H., & Besley, N. A. (2019). AIRBED: a simplified density functional theory model for physisorption on surfaces. Journal of Chemical Theory and Computation, 15(10), 5628-5634. https://doi.org/10.1021/acs.jctc.9b00576

Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modification is made to the damping function in DFT-D2 calculations, to describe repulsion... Read More about AIRBED: a simplified density functional theory model for physisorption on surfaces.

Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures (2019)
Journal Article
Bolognesi, M., Brucale, M., Lorenzoni, A., Prescimone, F., Moschetto, S., Korolkov, V. V., …Toffanin, S. (2019). Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures. Nanoscale, 11(37), 17252-17261. https://doi.org/10.1039/c9nr01155b

© The Royal Society of Chemistry. Mechanically exfoliated two-dimensional (2D) black phosphorus (bP) is epitaxially terminated by monolayers and multilayers of tetracosane, a linear alkane, to form a weakly interacting van der Waals heterostructure.... Read More about Epitaxial multilayers of alkanes on two-dimensional black phosphorus as passivating and electrically insulating nanostructures.