Figure 1: Reduced schematic of our model system, with a water chain of 3 molecules connected to its left and its right to metallic leads made of 6 atoms, 3 of which attached to external probes. | Scientific Reports

Figure 1: Reduced schematic of our model system, with a water chain of 3 molecules connected to its left and its right to metallic leads made of 6 atoms, 3 of which attached to external probes.

From: Inelastic electron injection in a water chain

Figure 1

See text for the dimensions of the system in the actual simulations. Each oxygen atom (red) has a 2px and a 2pz orbital, while the hydrogen atoms (white) H1 (pointing out of the chain) and H2 (pointing in the chain) have a 1s orbital. The red arrows depict the phonon mode included in the calculations, with the bonds vibrating in phase.

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