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Título

Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approach

Autor Lara Castells, María Pilar de ; Aguirre, Néstor F. ; Mitrushchenkov, Alexander O.
Palabras clave Finite cluster approach
perturbation theory
Many-body symmetry-adapted
Periodic density functional calculations
Helium
Metal oxide surfaces
Rutile TiO2(110) surface
Basis set superposition error
Wave-function-based correlated methods
Physisorption
Wannier orbitals
Embedding
Fecha de publicación 2012
EditorElsevier
Citación Chemical Physics 399: 272- 280 (2012)
ResumenAs a proto-typical case of physisorption on an extended transition-metal oxide surface, the interaction of a helium atom with a TiO2(110)-(1 x 1) surface is studied here by using finite cluster and periodic approaches and both wave-function-based (post Hartree-Fock) quantum chemistry methods and density functional theory. Both classical and advanced finite cluster approaches, based on localized Wannier orbitals combined with one-particle embedding potentials, are applied to provide (reference) coupled-cluster and second-order Moller-Plesset interaction energies. It is shown that, once the basis set is specifically tailored to minimize the basis set superposition error, periodic calculations using the Perdew-Burke-Ernzerhof functional yield short and medium-range interaction potentials in very reasonable agreement with those obtained using the correlated wave-function-based methods, while small long-range dispersion corrections are necessary to reproduce the correct asymptotic behavior. This study is aimed at a subsequent simulation of helium mediated deposition on oxide surfaces.
URI http://hdl.handle.net/10261/87969
DOI10.1016/j.chemphys.2011.07.013
Identificadoresdoi: 10.1016/j.chemphys.2011.07.013
issn: 0301-0104
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