From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures

Guo, Ling-ju; He, Tao; Zeng, Zhi

doi:10.1063/1.4922217

Title: From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures

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Abstract

We have performed a systematic study on a series of low dimensional TiO{sub 2} nanostructures under density functional theory methods. The geometries, stabilities, growth mechanism, and electronic structures of 1D chain, 2D ring, 2D ring array, and 3D network of TiO{sub 2} nanostructures are analyzed. Based on the Ti{sub 2}O{sub 4} building unit, a series of 1D TiO{sub 2} nano chains and rings can be built. Furthermore, 2D ring array and 3D network nanostructures can be constructed from 1D chains and rings. Among non-periodic TiO{sub 2} chain and ring structures, one series of ring structures is found to be more stable. The geometry model of the 2D ring arrays and 3D network structures in this work has provided a theoretical understanding on the structure information in experiments. Based on these semiconductive low dimensional structures, moreover, it can help to understand and design new hierarchical TiO{sub 2} nanostructure in the future.

Authors:

Guo, Ling-ju; He, Tao ^[1]; Zeng, Zhi ^[2]

CAS Laboratory of Nanosystem and Hierarchical Fabrication, National Center for Nanoscience and Technology, Beijing 100190 (China)
Chinese Academy of Sciences, Institute of Solid State Physics, Hefei 230031 (China)

Publication Date:: Sun Jun 14 00:00:00 EDT 2015

OSTI Identifier:: 22415969

Resource Type:: Journal Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 142; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHAINS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; NANOSTRUCTURES; PERIODICITY; PHASE STABILITY; PHASE STUDIES; RINGS; SEMICONDUCTOR MATERIALS; TITANIUM OXIDES

Citation Formats


                    Guo, Ling-ju, He, Tao, and Zeng, Zhi. From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4922217.

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                    Guo, Ling-ju, He, Tao, & Zeng, Zhi. From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures.  United States.  https://doi.org/10.1063/1.4922217

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                    Guo, Ling-ju, He, Tao, and Zeng, Zhi. 2015.  
        "From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures".  United States.  https://doi.org/10.1063/1.4922217.

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@article{osti_22415969,

  title        = {From 1D chain to 3D network: A theoretical study on TiO{sub 2} low dimensional structures},

  author       = {Guo, Ling-ju and He, Tao and Zeng, Zhi},

  abstractNote = {We have performed a systematic study on a series of low dimensional TiO{sub 2} nanostructures under density functional theory methods. The geometries, stabilities, growth mechanism, and electronic structures of 1D chain, 2D ring, 2D ring array, and 3D network of TiO{sub 2} nanostructures are analyzed. Based on the Ti{sub 2}O{sub 4} building unit, a series of 1D TiO{sub 2} nano chains and rings can be built. Furthermore, 2D ring array and 3D network nanostructures can be constructed from 1D chains and rings. Among non-periodic TiO{sub 2} chain and ring structures, one series of ring structures is found to be more stable. The geometry model of the 2D ring arrays and 3D network structures in this work has provided a theoretical understanding on the structure information in experiments. Based on these semiconductive low dimensional structures, moreover, it can help to understand and design new hierarchical TiO{sub 2} nanostructure in the future.},

  doi          = {10.1063/1.4922217},

  url          = {https://www.osti.gov/biblio/22415969},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 22,

  volume       = 142,

  place        = {United States},

  year         = {Sun Jun 14 00:00:00 EDT 2015},

  month        = {Sun Jun 14 00:00:00 EDT 2015}

}

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