DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties

DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties

TiO<sub>2</sub> nanotubes (TiO<sub>2</sub>NTs) are beneficial for photogenerated electron separation in photocatalysis. In order to improve the utilization rate of TiO<sub>2</sub>NTs in the visible light region, an effective method is to use Au<i><sub>...

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Main Authors: Ying Wang, Ge Zhou
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Molecules
Subjects:
DMOL3
TiO<sub>2</sub>-nanotube
Au<i><sub>n</sub></i>
geometries
electronic properties
Online Access:https://www.mdpi.com/1420-3049/27/9/2756
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author Ying Wang
Ge Zhou
author_facet Ying Wang
Ge Zhou
author_sort Ying Wang
collection DOAJ
description TiO<sub>2</sub> nanotubes (TiO<sub>2</sub>NTs) are beneficial for photogenerated electron separation in photocatalysis. In order to improve the utilization rate of TiO<sub>2</sub>NTs in the visible light region, an effective method is to use Au<i><sub>n</sub></i> cluster deposition-modified TiO<sub>2</sub>NTs. It is of great significance to investigate the mechanism of Au<i><sub>n</sub></i> clusters supported on TiO<sub>2</sub>NTs to strengthen its visible-light response. In this work, the structures, electronic properties, Mulliken atomic charge, density of states, band structure, and deformation density of Au<i><sub>n</sub></i> (<i>n</i> = 1, 8, 13) clusters supported on TiO<sub>2</sub>NTs were investigated by DMOL3. Based on published research results, the most stable adsorption configurations of Au<i><sub>n</sub></i> (<i>n</i> = 1, 8, 13) clusters supported with TiO<sub>2</sub>NTs were obtained. The adsorption energy increased as the number of Au adatoms increased linearly. The Au<i><sub>n</sub></i> clusters supported on TiO<sub>2</sub>NTs carry a negative charge. The band gaps of the three most stable structures of each adsorption system decreased compared to TiO<sub>2</sub>NTs; the valence top and the conduction bottom of the Fermi level come mainly from the contribution of 5<i>d</i> and 6<i>s</i>-Au. The electronic properties of the 5<i>d</i> and 6<i>s</i> impurity orbitals cause valence widening and band gap narrowing.
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spelling doaj.art-ee1c3ba7fc564dd5a5fff37ac4c5182d2023-11-23T08:49:10ZengMDPI AGMolecules1420-30492022-04-01279275610.3390/molecules27092756DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic PropertiesYing Wang0Ge Zhou1College of Chemistry, Sichuan University, Chengdu 610064, ChinaCollege of Chemistry, Sichuan University, Chengdu 610064, ChinaTiO<sub>2</sub> nanotubes (TiO<sub>2</sub>NTs) are beneficial for photogenerated electron separation in photocatalysis. In order to improve the utilization rate of TiO<sub>2</sub>NTs in the visible light region, an effective method is to use Au<i><sub>n</sub></i> cluster deposition-modified TiO<sub>2</sub>NTs. It is of great significance to investigate the mechanism of Au<i><sub>n</sub></i> clusters supported on TiO<sub>2</sub>NTs to strengthen its visible-light response. In this work, the structures, electronic properties, Mulliken atomic charge, density of states, band structure, and deformation density of Au<i><sub>n</sub></i> (<i>n</i> = 1, 8, 13) clusters supported on TiO<sub>2</sub>NTs were investigated by DMOL3. Based on published research results, the most stable adsorption configurations of Au<i><sub>n</sub></i> (<i>n</i> = 1, 8, 13) clusters supported with TiO<sub>2</sub>NTs were obtained. The adsorption energy increased as the number of Au adatoms increased linearly. The Au<i><sub>n</sub></i> clusters supported on TiO<sub>2</sub>NTs carry a negative charge. The band gaps of the three most stable structures of each adsorption system decreased compared to TiO<sub>2</sub>NTs; the valence top and the conduction bottom of the Fermi level come mainly from the contribution of 5<i>d</i> and 6<i>s</i>-Au. The electronic properties of the 5<i>d</i> and 6<i>s</i> impurity orbitals cause valence widening and band gap narrowing.https://www.mdpi.com/1420-3049/27/9/2756DMOL3TiO<sub>2</sub>-nanotubeAu<i><sub>n</sub></i>geometrieselectronic properties
spellingShingle Ying Wang
Ge Zhou
DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties
Molecules
DMOL3
TiO<sub>2</sub>-nanotube
Au<i><sub>n</sub></i>
geometries
electronic properties
title DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties
title_full DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties
title_fullStr DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties
title_full_unstemmed DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties
title_short DFT Investigations of Au<i><sub>n</sub></i> Nano-Clusters Supported on TiO<sub>2</sub> Nanotubes: Structures and Electronic Properties
title_sort dft investigations of au i sub n sub i nano clusters supported on tio sub 2 sub nanotubes structures and electronic properties
topic DMOL3
TiO<sub>2</sub>-nanotube
Au<i><sub>n</sub></i>
geometries
electronic properties
url https://www.mdpi.com/1420-3049/27/9/2756
work_keys_str_mv AT yingwang dftinvestigationsofauisubnsubinanoclusterssupportedontiosub2subnanotubesstructuresandelectronicproperties
AT gezhou dftinvestigationsofauisubnsubinanoclusterssupportedontiosub2subnanotubesstructuresandelectronicproperties

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