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Title: Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure

Abstract

The structural properties of Ag{sub n}@(ZnO){sub 42} (n=6-18) core-shell nanoparticles have been investigated by the first principles calculations, and the core-shell nanostructure with n=13 is proved to be the most stable one for the first time. Ag{sub 13}@(ZnO){sub 42} core-shell nanostructure possesses higher chemistry activity and shows a red shift phenomenon in the light of the absorption spectrum compare to the (ZnO){sub 48}, this can be confirmed by the calculated electron structure. The visible-light could be absorbed by Ag{sub 13}@(ZnO){sub 42} to improve the photo-catalysis of (ZnO){sub 48} nanostructure. Our results show good agreement with experiments.

Authors:
 [1];  [2];  [1];  [3];  [4]; ; ; ;  [1]
  1. Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China)
  2. (Singapore)
  3. (China)
  4. Department of Physics, Tsinghua University, Beijing 100084 (China)
Publication Date:
OSTI Identifier:
22611424
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ABSORPTION; ABSORPTION SPECTRA; CATALYSIS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; ELECTRONIC STRUCTURE; ELECTRONS; NANOPARTICLES; NANOSTRUCTURES; OPTICAL PROPERTIES; RED SHIFT; SHELLS; SILVER COMPOUNDS; STABILITY; VISIBLE RADIATION; ZINC OXIDES

Citation Formats

Cheng, Hai-Xia, Department of Physics, National University of Singapore, 117542, Wang, Xiao-Xu, Department of Cloud Platform, Beijing Computing Center, Beijing 100094, Hu, Yao-Wen, Huo, Jin-Rong, Li, Lu, Qian, Ping, E-mail: ustbqianp@163.com, and Wang, Rong-Ming. Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure. United States: N. p., 2016. Web. doi:10.1063/1.4960427.
Cheng, Hai-Xia, Department of Physics, National University of Singapore, 117542, Wang, Xiao-Xu, Department of Cloud Platform, Beijing Computing Center, Beijing 100094, Hu, Yao-Wen, Huo, Jin-Rong, Li, Lu, Qian, Ping, E-mail: ustbqianp@163.com, & Wang, Rong-Ming. Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure. United States. doi:10.1063/1.4960427.
Cheng, Hai-Xia, Department of Physics, National University of Singapore, 117542, Wang, Xiao-Xu, Department of Cloud Platform, Beijing Computing Center, Beijing 100094, Hu, Yao-Wen, Huo, Jin-Rong, Li, Lu, Qian, Ping, E-mail: ustbqianp@163.com, and Wang, Rong-Ming. 2016. "Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure". United States. doi:10.1063/1.4960427.
@article{osti_22611424,
title = {Theoretical investigation of geometries, stabilities, electronic and optical properties for advanced Ag{sub n}@(ZnO){sub 42} (n=6-18) hetero-nanostructure},
author = {Cheng, Hai-Xia and Department of Physics, National University of Singapore, 117542 and Wang, Xiao-Xu and Department of Cloud Platform, Beijing Computing Center, Beijing 100094 and Hu, Yao-Wen and Huo, Jin-Rong and Li, Lu and Qian, Ping, E-mail: ustbqianp@163.com and Wang, Rong-Ming},
abstractNote = {The structural properties of Ag{sub n}@(ZnO){sub 42} (n=6-18) core-shell nanoparticles have been investigated by the first principles calculations, and the core-shell nanostructure with n=13 is proved to be the most stable one for the first time. Ag{sub 13}@(ZnO){sub 42} core-shell nanostructure possesses higher chemistry activity and shows a red shift phenomenon in the light of the absorption spectrum compare to the (ZnO){sub 48}, this can be confirmed by the calculated electron structure. The visible-light could be absorbed by Ag{sub 13}@(ZnO){sub 42} to improve the photo-catalysis of (ZnO){sub 48} nanostructure. Our results show good agreement with experiments.},
doi = {10.1063/1.4960427},
journal = {AIP Advances},
number = 7,
volume = 6,
place = {United States},
year = 2016,
month = 7
}
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