Model studies of the structure and optical properties of the TiO2(110) surface with an adsorbed Ag atom
| Autor: | Tijo Vazhappilly, María Pilar de Lara-Castells, David A. Micha |
|---|---|
| Přispěvatelé: | Ministerio de Economía y Competitividad (España), National Science Foundation (US), University of Florida, Centro de Supercomputación de Galicia |
| Rok vydání: | 2018 |
| Předmět: |
Surface (mathematics)
Materials science 010304 chemical physics Biophysics Substrate (electronics) 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences symbols.namesake chemistry.chemical_compound Adsorption chemistry 0103 physical sciences Titanium dioxide Atom symbols Physical chemistry Surface structure Physical and Theoretical Chemistry van der Waals force Dispersion (chemistry) Molecular Biology |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| ISSN: | 1362-3028 0026-8976 |
| Popis: | 8 pags., 5 figs., 1 tab. -- 58TH SANIBEL SYMPOSIUM The present studies of the atomic Ag adsorbate on the substrate TiO2(110) explore the importance of dispersion (or van der Waals) energies for determining the structure of the adsorbed Ag atom, using density functional theory (DFT) supplemented by a dispersion energy treatment, within the PBE-D3 treatment. It is also of interest to explore electronic excitation by light absorption. Electronic density of states (EDOS) are obtained without and with Ag adsorbed on the TiO2(110), to find the extent of change on the density of valence, conduction and intraband states. This is done using the hybrid HSE06 functional, which is known to provide good values for the energy band gap of the substrate. A computationally efficient PBE¿+¿BG procedure for these structures, which corrects the PBE band gap, is implemented to generate accurate EDOSs and light absorption intensities versus photon energies. This is followed by a reduced density matrix treatment of the dissipative dynamics of light absorption, generating state-to-state oscillator strengths and photoabsorbances for the pure and nanostructured TiO2(110) surfaces. Adsorption of Ag leads to a noticeable increase in light absorption at visible wavelengths, and very large increases in the UV region of the spectrum. M. P. D. C. thanks the Fondo Europeo de Desarrollo Regional (FEDER, UE) under Grant No. MAT2016-75354-P for the support. D. A. M. thanks the National Science Foundation of the USA, and the University of Florida Quantum Theory Project and HPC computing facility for their support. Also, T. V. thanks the BARC Supercomputer Center (India), and M.P.D.C. thanks the CESGA supercomputer center for their support in Spain. |
| Databáze: | OpenAIRE |
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