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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...

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Bibliografiske detaljer
Udgivet i:ACS Omega
Main Authors: Deng, Qing, Chai, Jeng-Da
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6732987/
https://ncbi.nlm.nih.gov/pubmed/31508542
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b01259
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