Unraveling the Band Gap Trend in the Narrowest Graphene Nanoribbons from the Spin-Adapted Excited-Spectra Reduced Density Matrix Method
| Autor: | David A. Mazziotti, Shayan Hemmatiyan |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Condensed matter physics Band gap 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Spectral line 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Excited state Reduced density matrix Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Graphene nanoribbons Electronic properties Spin-½ |
| Zdroj: | The Journal of Physical Chemistry C. 123:14619-14624 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.9b01627 |
| Popis: | Polybenzenes as the narrowest graphene nanoribbons with versatile electronic properties are widely studied both theoretically and technologically. Here, we examine the singlet–triplet band gap as a... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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