Dielectron in liquid ammonia, full length, rotation view, trajectory 3
Автор: Marco Vitek
Загружено: 2025-12-09
Просмотров: 4
Описание:
Ab initio molecular dynamics of solvated excess electrons in liquid ammonia (3.0 MPM).
This video shows the evolution of single dielectrons (spin-paired excess electrons) solvated in 64 ammonia molecules with 2 Li⁺ (yellow) counterions.
Dielectron is visualized as the probability density of its corresponding maximally localised Wannier orbital (green), illustrating its instantaneous spatial extent and fluctuations. To keep the video compact, Wannier orbitals are shown for every 10th AIMD step.
Simulation time: 4900 fs (Trajectory 3)
Playback speed: 25 fs/s
Simulation method: AIMD with the revPBE38-D3 hybrid functional
Conditions: Periodic cubic cell (~14.2 Å)
View: Continuous rotation for spatial clarity
These trajectories form part of the study “Vitek, M., Rončević, I., Marsalek, O. et al. Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals. Nat Commun 16, 4302 (2025).”
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