Open AccessCommunication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)
Author(s) -
María Pilar de LaraCastells,
Néstor F. Aguirre,
Hermann Stoll,
Alexander O. Mitrushchenkov,
David Mateo,
M. Pí
Publication year - 2015
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4916955
Subject(s) - density functional theory , ab initio , superfluidity , atom (system on chip) , materials science , surface (topology) , molecular dynamics , molecular physics , atomic physics , physics , chemistry , condensed matter physics , computational chemistry , quantum mechanics , geometry , mathematics , computer science , embedded system
International audienceAn ab-initio-based methodological scheme for He-surface interactions and zero-temperature timedependentdensity functional theory for superfluid 4He droplets motion are combined to follow theshort-time collision dynamics of the Au@4He300 system with the TiO2(110) surface. This compositeapproach demonstrates the 4He droplet-assisted sticking of the metal species to the surface at lowlanding energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentallyobserved 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)]
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