English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

An anisotropic interlayer force field that describes the interlayerinteractions in homogeneous and heterogeneous interfaces of group-VI transitionmetal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. Theforce field is benchmarked against density functional theory calculations forbilayer systems within the Heyd-Scuseria-Ernzerhof hybrid density functionalapproximation, augmented by a nonlocal many-body dispersion treatment oflong-range correlation. The parametrization yields good agreement withreference calculations of binding energy curves and sliding potential energysurfaces. It is found to be transferable to TMD junctions outside the trainingset that contain the same atom types. Calculated bulk moduli agree with mostprevious dispersion corrected DFT predictions, which underestimate availableexperimental values. Calculated phonon spectra of the various junctions underconsideration demonstrate the importance of appropriately treating theanisotropic nature of layered interfaces. Considering our previousparameterization for MoS2, the interlayer potential enables accurate andefficient large-scale simulations of the dynamical, tribological, and thermaltransport properties of a large set of homogeneous and heterogeneous TMDinterfaces.

Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides