Ab-initio design of light absorption through silver atomic clusters decoration of TiO 2

Abstract : A first-principle study of the stability and optical response of subnanometer silver clusters Agnn (n ≤5) on a TiO2(110) surface is presented. First, the adequacy of the vdW-corrected DFT-D3 approach is assessed using the domain-based pair natural orbital correlation approach DLPNO-CCSD(T) along with the Symmetry-Adapted Perturbation Theory [SAPT(DFT)] method with a cluster model. Next, using the DFT-D3 treatment with a periodic slab model, we analyze the interaction energies of the atomic silver clusters with the TiO2(110) surface. Finally, the hybrid HSE06 functional and a reduced density matrix treatment are applied to obtain the projected electronic density of states and photo-absorption spectra of the TiO2(110) surface, with and without adsorbed silver clusters. Our results show the stability of the supported clusters, the enhanced light absorbance intensity of the material upon their deposition, and the appearance of intense secondary broad peaks at the near-infrared and the visible region of the spectrum, with positions depending on the size and shape of the supported clusters. The secondary peaks arise from the photo-induced transfer of electrons from intra-band valence 5s orbitals of the noble-metal cluster to conduction 3d Ti band states of the supporting material.
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https://hal-upec-upem.archives-ouvertes.fr/hal-01826129
Contributor : Alexander Mitrushchenkov <>
Submitted on : Friday, June 29, 2018 - 9:20:19 AM
Last modification on : Thursday, July 18, 2019 - 4:36:07 PM

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María Pilar de Lara-Castells, Carlos Cabrillo, David Micha, Alexander Mitrushchenkov, Tijo Vazhappilly. Ab-initio design of light absorption through silver atomic clusters decoration of TiO 2. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20, pp.19110-19119. ⟨10.1039/C8CP02853B⟩. ⟨hal-01826129⟩

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