The coupling of electrons of a (metal) surface to an adsorbate, or non-adiabatic effects in general, are often neglected in previous theoretical treatments of molecular dynamics of atoms or molecules adsorbed at surfaces. However, they can have a decisive influence on various phenomena, such the vibrational relaxation of the adsorbed species, inelastic molecule-surface scattering, and femtosecond-laser induced surface photochemistry. Fully quantum, multi-dimensional dynamical approaches are unfeasible in most cases and / or rely on far-going model assumptions. Recent years have seen the...
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Semináře a workshopy oddělení 26
Seminář / Úterý, 30.10.2018 10:00
Recent interest in functionalised graphene has been motivated by the prospect of creating a two-dimensional semiconductor with a tunable band gap. Various approaches to band gap engineering have been made over the last decade, one of which is chemical functionalisation. In this work, a predictive physical model of the self-assembly of halogenated carbene layers on graphene is suggested. Self-assembly of the adsorbed layer is found to be governed by a combination of the curvature of the graphene sheet, local distortions, as introduced by molecular adsorption, and short-range intermolecular...
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Seminář / Čtvrtek, 11.10.2018 15:00
The rich chemistry of molecules exhibiting a quinoid structure has attracted the interest of a large scientific community for decades owing to their implications in a wide range of science. More recently, these molecules appeared to be also precusors of choice for on-surface synthesis. Two different approaches and the key role of the quinoidal precursors will be described and discussed in the presentation. The first approach will be devoted to the formation on surface of micrometer-sized materials based on covalent coordination bonds (by a controlled co-deposition process). The second...
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