Observation and Theory of Exchange Interaction of Biradicals Across Hydrogen Bonds

Per Hedegård, Ivano E. Castelli, Jan Rossmeisl, and Yongfeng Wang

Manuscript in preparation

Description

We combine experiments, Valence Bond Theory and Density Functional Theory to investigate the exchange coupling in the retinoic acid molecule. This molecule shows a Kondo resonance on Au(111) and a new mechanism for the activation of the molecule has been proposed.

The Database

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Key-value pairs: Description
project: Name of the project: "ReA"
surface: "Au" (molecule adsorbed) or "None" (isolated molecule)
molecule: kind of molecule adsorbed ("ReA": retinoic acid, "H", "2ReA": two retinoic acids, "2Carboxylic")
activated: "yes", "no", "activation_process", or "deactivation_process"
spins: spin configuration ("uu" or "ud") - only for "2ReA" and "2Carboxylic"
atomic_spins: spin on each atom - only for "2ReA" and "2Carboxylic"
z: distance between the dropping H atom and the Au slab - only for "activation_process" and "deactivation_process"

Activation and Deactivation Process

The script plots the energy as a function of the position of the hydrogen atom during the activation and deactivation process.

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Spin Configuration

The script plots the spin configuration of two biradicals.

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