Communication: Unraveling the 4 He droplet-mediated soft-landing from ab initio -assisted and time-resolved density functional simulations: Au@ 4 He 300 /TiO 2 (110)

María Pilar Delara Castells (1) , Néstor F. Aguirre (1) , Hermann Stoll (2) , Alexander O. Mitrushchenkov (3) , David Mateo (4) , Martí Pi (4)

1 IMAFF
2 Universität Stuttgart [Stuttgart]
3 MSME - Laboratoire de Modélisation et Simulation Multi Echelle
4 ECM - Departament ECM, Facultat de Física, Universitat de Barcelona

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature timedependent density functional theory for superfluid 4He droplets motion are combined to follow the short-time collision dynamics of the Au@4He300 system with the TiO2(110) surface. This composite approach demonstrates the 4He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed 4He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

Domaines: Chimie théorique et/ou physique

María Pilar Delara Castells, Néstor F. Aguirre, Hermann Stoll, Alexander O. Mitrushchenkov, David Mateo, et al.. Communication: Unraveling the 4 He droplet-mediated soft-landing from ab initio -assisted and time-resolved density functional simulations: Au@ 4 He 300 /TiO 2 (110). Journal of Chemical Physics, 2015, 142 (13), pp.131101. ⟨10.1063/1.4916955⟩. ⟨hal-01432737⟩