A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles
Literature Information
Olga Miroshnichenko, Sami Auvinen, Matti Alatalo
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.
Recommended Journals
Related Literature
A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode model
DOI: 10.1039/C7CP01455D
Buckling behaviour of composites with double walled nanotubes from carbon and phosphorus
Jing Wan, Likui Yang, Ning Wei, Jiao Shi, Qing-Hua Qin
DOI: 10.1039/C7CP01274H
GaS0.5Te0.5 monolayer as an efficient water splitting photocatalyst
Yujie Bai, Qinfang Zhang, Gaixia Luo, Yali Bu, Lei Zhu, Lele Fan, Baolin Wang
DOI: 10.1039/C7CP01627A
Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement
Lei Yang, Yanjie Guo, Dongfeng Diao
DOI: 10.1039/C7CP01962A
Increased substrate affinity in the Escherichia coli L28R dihydrofolate reductase mutant causes trimethoprim resistance
Haleh Abdizadeh, Yusuf Talha Tamer, Omer Acar, Erdal Toprak, Ali Rana Atilgan, Canan Atilgan
DOI: 10.1039/C7CP01458A
Sugar–peptidic bond interactions: spectroscopic characterization of a model system
Ander Camiruaga, Imanol Usabiaga, Aran Insausti, José A. Fernández
DOI: 10.1039/C7CP00615B
Emission behaviours of novel V- and X-shaped fluorophores in response to pH and force stimuli
Hong-Yu Fu, Ning Xu, Yi-Min Pan, Xiao-Lin Lu, Min Xia
DOI: 10.1039/C7CP01281K
Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptides
Hongbao Li, Jun Jiang
DOI: 10.1039/C7CP01380A
Mechanical and vibrational characterization of amyloid-like HET-s nanosheets based on the skewed plate theory
Hyun Joon Chang, Myeongsang Lee, Jae In Kim, Sungsoo Na
DOI: 10.1039/C7CP01418J
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

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.














