Extended Data Fig. 4: Equilibrium geometries and electrostatic potential (ESP) map of the hydrated cations.
From: Beyond steric selectivity of ions using ångström-scale capillaries
The optimized structures and the NBO charges (black numbers) and ion distance to the water molecule (green numbers) of hydrated cations (a) Li+, (b) Na+, (c) K+, and (d) Cs+ in bulk with six water molecules (RHS-bottom of each panel) and the hydrated cations between graphene layers (LHS-bottom is zoomed in the structure of each panel). In each panel, RHS-up is the electrostatic potential energy maps of the hydrated cations. Electrostatic potentials are mapped on the surface of the electron density of 0.002 units.
