The Nature of a Floating Electron Maksim Skorobogatiy

The Nature of a “Floating” Electron Maksim Skorobogatiy, John Joannopoulos MIT, Department of Physics

Structure of a Fully Solvated Electron in the Bulk of Water

Classical Water Simulation 7. 5 A Vacuum 15 A Surface and Bulk 7. 5 A 15 A Ice-like first 2 layers pinned by springs to the ice equilibrium positions. Thermostat is implemented by rescaling the velocities of these atoms every 5 fs. Net average dipole along vertical direction is close to zero.

D(t, Δt) Thermodynamic Properties of Classical Water, Diffusion Coefficients Δ

Thermodynamic Properties of Classical Water, Preferred Dipole Orientation

Initial Localization of the Electron Cloud

Dynamics of the “Floating" Excess Electron on the Water Surface Trap lifetimes 160 -400 fs Trap sizes 0. 3 - 0. 7 A Transition times 30 -60 fs

Short Time Diffusion Coefficient of the “Floating" Excess Electron on the Water Surface

Nature of the Inter-Trap Transitions (transition attempt)

Nature of the Inter-Trap Transitions (transition success)

Long Time Diffusion Coefficient of the “Floating" Excess Electron on the Water Surface Formation of a Stable Surface State Δt=1 ps

Spectral Densities of the VACF of the Center of Mass of Excess Electron Δt=1 ps t=0 -2 ps t=2 -6 ps

Surface State