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Studies on optical properties of Si220 nanoclusters via time-dependent density functional theory calculations

Journal Article · · Chemical Research in Chinese Universities
 [1];  [1];  [2];  [2];  [3]
  1. Jilin University,Changchun (China). Institute of Theoretical Chemistry; Qingdao University, Qingdao (China). Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics
  2. Qingdao University, Qingdao (China). Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics
  3. Iowa State University, Ames, IA (United States). Ames Laboratory-US DOE, Department of Physics and Astronomy
+ Show Author Affiliations

The optical properties of bare and hydrogen passivated Si220 nanoclusters(NCs) in four typical motifs(i.e., bulk-like, onion-like, bucky-diamond and icosahedral motifs) were studied via time-dependent density functional theory(TD-DFT) calculations. The calculation results show that there is a significant blue shift in the optical absorption spectra when the Si NCs are passivated with hydrogen. A strong absorption peak in the visible light region appears for the hydrogenated bulk-like, onion-like and bucky-diamond Si NCs.

Research Organization:
Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC).
Sponsoring Organization:
USDOE
OSTI ID:
1461968
Journal Information:
Chemical Research in Chinese Universities, Journal Name: Chemical Research in Chinese Universities Journal Issue: 6 Vol. 32; ISSN 1005-9040
Country of Publication:
United States
Language:
English

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