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Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

Authors: Aguirre, N.; Mateo, D.; Mitrushchenkov, Alexander; Pi, M.; de Lara Castells, M. P.;

Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

Abstract

This paper is the first of a two-part series dealing with quantum-mechanical (density-functional-based) studies of helium-mediated deposition of catalytic species on the rutile TiO(2)(110)-(1×1) surface. The interaction of helium with the TiO(2)(110)-(1×1) surface is first evaluated using the Perdew-Burke-Ernzerhof functional at a numerical grid dense enough to build an analytical three-dimensional potential energy surface. Three (two prototype) potential models for the He-surface interaction in helium scattering calculations are analyzed to build the analytical potential energy surface: (1) the hard-corrugated-wall potential model; (2) the corrugated-Morse potential model; and (3) the three-dimensional Morse potential model. Different model potentials are then used to study the dynamics upon collision of a (4)He(300) cluster with the TiO(2)(110) surface at zero temperature within the framework of a time-dependent density-functional approach for the quantum fluid [D. Mateo, D. Jin, M. Barranco, and M. Pi, J. Chem. Phys. 134, 044507 (2011)] and classical dynamics calculations. The laterally averaged density functional theory-based potential with an added long-range dispersion interaction term is further applied. At variance with classical dynamics calculations, showing helium droplet splashing out of the surface at impact, the time evolution of the macroscopic helium wave-function predicts that the helium droplet spreads on the rutile surface and leads to the formation of a thin film above the substrate. This work thus provides a basis for simulating helium mediated deposition of metallic clusters embedded within helium nanodroplets.

Countries
Spain, France
Keywords

Òxids metàl·lics, Pel·lícules fines, Thin films, Helium, Surfaces (Physics), [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Metallic oxides, Mecànica de fluids, Heli, Fluid mechanics, Superfícies (Física)

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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