A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles

Literature Information

Publication Date 2015-01-12
DOI 10.1039/C4CP02789B
Impact Factor 3.676
Authors

Olga Miroshnichenko, Sami Auvinen, Matti Alatalo


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Abstract

The effects of on-surface OH groups on the structural and optical properties of small TiO2 particles have been studied in order to obtain knowledge about the optical behaviour of the TiO2 nanoparticles in solutions. The standard density functional theory was used to model the structural changes, and time-dependent density functional theory was used to address the changes in the photoabsorption characteristics of an anatase-structured (TiO2)16 cluster. It was shown that the OH groups can alter both the geometric and electronic structure of the clusters, resulting in changes in the optical properties. The large blue shift, obtained in earlier calculations for TiO2 nanoparticles as compared with bulk TiO2, is shown to be reduced by OH adsorption.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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