Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session H35: 2D Materials -Passivation, Oxidation, and Functionalization
2:30 PM–5:30 PM,
Tuesday, March 6, 2018
LACC Room: 409B
Sponsoring Unit: DMP
Chair: Saujan Sivaram, U.S. Naval Research Laboratory
Abstract: H35.00011 : The potential for fast van der Waals computations and the study of wetting properties for layered materials
4:54 PM–5:06 PM
Computation of the van der Waals (vdW) interactions plays a crucial role in the study of layered materials. The adiabatic-connection fluctuation-dissipation theorem within random phase approximation (ACFDT-RPA) has been empirically reported to be the most accurate of commonly used methods, but it is limited to small systems due to its computational complexity. Without a computationally tractable vdW correction, fictitious strains are often introduced in the study of multilayer heterostructures. We employed for the first time a defined Lifshitz model to provide the vdW potentials within 8-20% of the ACFDT-RPA calculations for a spectrum of layered materials orders of magnitude faster than the ACFDT-RPA for representative layered material structures. Using this fast Lifshitz model, we studied wetting properties of layered materials: graphite and MoS2. We find that the water contact angle of the layered materials changes with different airborne contaminants present, which theoretically demonstrates the effect of contamination on wettability of layered materials.
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