Towards the Helium-mediated Soft-Landing of Embedded Nano-particles on Surfaces: Insights from Ab-initio Simulations

Promoting Female Excellence in Theoretical and Computational Chemistry II, Oslo, Jun 13, 2014 - Jun 16, 2014It is well known that helium nanodroplets can act as cryogenic matrices for high-resolution molecular spectroscopy [1]. Recent experimental measurements [2] have shown that they can also be used as carriers for the ¿soft-landing¿ deposition of metal nanoparticles, synthesized inside the droplets, on the surface of different substrates. The development of techniques capable of achieving metal nanoparticles grown, with a narrow size distribution, and deposition in softlanding conditions is relevant for different surface science applications so that the experimental research on this area has increased considerably during the last two years [3-5]. Ab-initio simulations of these processes hold the potential to reveal the basic mechanistic information and key simplifications. However, they also face many theoretical challenges such as the application of a quantum-mechanical formalism in describing the helium-droplet dynamics [4] or the accurate description of the dispersion-dominated helium-surface interaction [5]. By choosing theTiO2(110) surface as the substrate, I will present the insights extracted from our first principle studies.Peer Reviewe