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Towards the “soft-landing” adsorption of doped Helium nanodroplets: key role of the He-TiO2(110) interaction

AuthorsAguirre, Néstor F. CSIC ORCID; Lara Castells, María Pilar de ; Mitrushchenkov, Alexander O.
TiO2 slab
Helium nanodroplets
Issue Date6-Sep-2009
AbstractModification of surfaces to control their chemical and physical properties is of interest in many areas of science, including microelectronics, catalysis, optics and electrochemistry. Usual techniques include 1) ion implantation using high energy ion beams (~1000 eV); 2) collisions of hyperthermal energy (~100eV) gas-phase ions; and 3) soft-landing of polyatomic ions using low energy beams (~10 eV), allowing their “intact” deposition[1]. Recently, a novel controlled deposition “soft-landing” technique has been proposed through the embedding of the targeted molecule in helium nanodroplets (collision energies ~0.1eV). Since the helium nanodroplet adsorbs the excess collision energy, this technique allows the sticking of in a dopant-substrate physisorption state, both the dopant and the surface remaining intact (e.g., it avoids a charge transfer process between the dopant and the surface that could lead to the dissociation of the former). Our project address the computational simulation of the “soft-landing” of atomic and molecular impurities attached/embedded to/on helium nanodroplets (HeN, N<=1000) on a TiO2(110) surface. In order to describe the interaction potentials we have appealed to the pair-wise approximation for dopant-He, He-surface and dopant-surface interactions, and quantum-chemistry-like treatments to model the HeN-dopant system [3,4]. Since the He-surface and the dopant-surface interactions are mainly dispersive and/or electrostatic (e.g., the He-surface physisorption well depth is typically of about 10 meV [2]), an extremely high precision is required to obtain reliable potential energy surfaces (e.g., including correlation at Møller-Plesset and Coupled-Cluster levels of theory). In the present work we show the first results for the interaction between a Helium atom and a TiO2(110) surface, using the standard methods available in the Crystal06 package of programmes[5] (i.e., Hartree-Fock (HF), Density-Functional-Theory (DFT) and hybrid HF/DFT approaches).
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos

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