Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study

Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study

In this computational study, we investigate the electronic properties of zigzag graphene nano-parallelograms (GNPs), which are parallelogram-shaped graphene nanoribbons of various widths and lengths, using thermally assisted occupation density functional theory (TAO-DFT). Our calculations revealed a...

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Bibliographic Details
Main Authors: Sonai Seenithurai, Jeng-Da Chai
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Molecules
Subjects:
TAO-DFT
electronic properties
graphene nano-parallelograms
multi-reference character
Online Access:https://www.mdpi.com/1420-3049/29/2/349

Internet

https://www.mdpi.com/1420-3049/29/2/349

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