Seminar: Modelling energy dissipation for molecules at surfaces

In the dawning age of sustainability, energy harvesting and dissipation at interfaces play a crucial role for processes that feed and fuel our modern societies. At the atomic scale, the vibrational lifetime of small molecular adsorbates can provide detailed information about the molecular dynamics of energy exchange with the surface [1]. The most obvious dissipation channel is given by vibrations of the surface atoms (phonons). However, while elucidating the energy transfer dynamics for vibrationally excited CO adsorbed on a NaCl(100) surface, we have recently identified the important contribution of another dissipation mechanism [2]. In case of metal surfaces the excitation of electron-hole pairs is commonly believed to be the most dominant dissipation channel [3]. This challenges computational modelling to go beyond the ubiquitous Born-Oppenheimer approximation. To do so, electronic friction has attracted a lot interest because it allows to include the effects of electron-hole pair excitations in conventional classical molecular dynamics. I will compare different ways to obtain electronic friction coefficients by discussing implications for reactive scattering of H2 from Cu(111) [4] and N2 from Ru(0001) [5].

Thursday, November 7, 2019 - 11:15 to 12:15
Dr. Jörg Meyer
Gerard van Rooij