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Publication - Professor Fred Manby

    Imaging covalent bond formation by H atom scattering from graphene

    Citation

    Jiang, H, Kammler, M, Ding, F, Dorenkamp, Y, Manby, FR, Wodtke, AM, Miller, TF, Kandratsenka, A & Bünermann, O, 2019, ‘Imaging covalent bond formation by H atom scattering from graphene’. Science, vol 364., pp. 379-382

    Abstract

    Viewing the atomic-scale motion and energy dissipation pathways involved in forming a covalent bond is a longstanding challenge for chemistry. We performed scattering experiments of H atoms from graphene and observed a bimodal translational energy loss distribution. Using accurate first-principles dynamics simulations, we show that the quasi-elastic channel involves scattering through the physisorption well where collision sites are near the centers of the six-membered C-rings. The second channel results from transient C-H bond formation, where H atoms lose 1 to 2 electron volts of energy within a 10-femtosecond interaction time. This remarkably rapid form of intramolecular vibrational relaxation results from the C atom's rehybridization during bond formation and is responsible for an unexpectedly high sticking probability of H on graphene.

    Full details in the University publications repository