Experimental and Time-Dependent Density Functional Theory Modeling Studies on the Optical Properties of Carbon Nanodots
- UNCG Author/Contributor (non-UNCG co-authors, if there are any, appear on document)
- Jianjun Wei, Associate Professor (Creator)
- Institution
- The University of North Carolina at Greensboro (UNCG )
- Web Site: http://library.uncg.edu/
Abstract: Carbon nanodots (CNDs) are zero-dimensional carbon particles that have attracted interest in a variety of applications mostly because of their small size, structure–function versatility, and photoluminescence properties. Unfortunately, the complicated and varied structures of particles that fall under the umbrella of “CNDs” make prediction of the optical properties difficult to determine empirically. It is thus far more practical to use computational methods, such as density functional theory (DFT), to predict the optical properties of different potential structures. Herein, two different syntheses of CNDs with noticeably different optical properties are presented for demonstration. Time-dependent DFT on twelve different proposed structures was then performed in order to elucidate the nature of the absorptive properties. The main result of these calculations is that deformations in the graphitic structure of CNDs seem to dominate the effects on the optical transitions, particularly the p–p* transitions, in comparison with experimental results. [The original abstract for this article contains (characters/images) that cannot be displayed here. Please click on the link below to read the full abstract and article.]
Experimental and Time-Dependent Density Functional Theory Modeling Studies on the Optical Properties of Carbon Nanodots
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Created on 6/15/2020
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Additional Information
- Publication
- . Journal of Physical Chemistry C 2020, 124, 8, 4684-4692. DOI: 10.1021/acs.jpcc.9b10373.
- Language: English
- Date: 2020
- Keywords
- Carbon nanodots (CNDs), density functional theory (DFT), time-dependent DFT (TDDFT)