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Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT
[Image: see text] Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to investigate various electronic pro...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6732987/ https://www.ncbi.nlm.nih.gov/pubmed/31508542 http://dx.doi.org/10.1021/acsomega.9b01259 |