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Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations

Authors: Yin-Pai Lin; Dmitry Bocharov; Eugene A. Kotomin; Mikhail G. Brik; Sergei Piskunov;

Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations

Abstract

In this paper, real-time time-dependent density-functional theory (RT-TDDFT) calculations are performed to analyze the optical property and charge transitions of a single noble metal atom deposited on rutile TiO2 (110) surface. The model structures are built reflecting the equilibrium positions of deposited adatoms atop the TiO2 surface. The absorption spectra are calculated for all model structures under study. To provide deeper insight into photo-absorption processes, the transition contribution maps are computed for the states of deposited adatoms involved in transitions. Assuming the photon energy is enough to overcome the band gap of TiO2 (∼3 eV), the photogenerated electrons of TiO2 seem to be partly accumulated around deposited Au atoms. In contrast, this is rarely observed for deposited Ag and Cu atoms. Based on our calculations, we have identified the transition state mechanism that is important for the design strategy of future photocatalytic materials.

Country
Latvia
Keywords

Crystallography, absorption spectra, photocatalyst, :NATURAL SCIENCES::Physics [Research Subject Categories], Research Subject Categories::NATURAL SCIENCES::Physics, TiO2; photocatalyst; time-dependent density functional theory; absorption spectra; transition contribution maps, time-dependent density functional theory, QD901-999, TiO2, transition contribution maps

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selected citations
These citations are derived from selected sources.
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!
5
Top 10%
Average
Top 10%
Green
gold