| Autor: |
Jabr, Hakima Salman, Ali, Rajaa Hussein Abd |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2023, Vol. 2414 Issue 1, p1-5, 5p |
| Abstrakt: |
The current study considers the quantum mechanical treatment of the structural and electronic properties of graphene nanoribbons (GNRs). Density functional theory (DFT) was employed at the B3LYP/6-31G level of theory to investigate the proposed structures. These structures are divided into two groups, namely pure GNRs and doping oxidant-GNRs. The aim of this research concerned the effects of nanoribbon length and adding oxygen atoms to the structural and electronic properties of GNRs. The proposed structures were designed using a nanotube modular program, will all structures being initially built in Gauss View 5.0 and the structures determined using the Gaussian 09 package. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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