Graphene Wetting Under Strain #292
Description
Summary
Single-point calculations of adsorption energy of single water molecule on graphene, with various orientations, distances, and tensile strain conditions.
Interactive features
MAEs; possibly (with greater weights) also binding energy & equilibrium distance as function of strain
Category
Surfaces
Data availability
Data is described in upcoming publication ("Revealing Strain Effects on the Graphene-Water Contact Angle Using a Machine Learning Potential"). Calculations made at the revPBE-D3 level of theory using FHI-aims.
Computational cost
Very low
Additional context
No response