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- Title
UMA NOVA GEOMETRIA FRACTAL DOPING PARA NANOFIBRAS DE GRAFENO E A OTIMIZAÇÃO DE CRISTAL: UM ESTUDO DA TEORIA DA DENSIDADE FUNCIONAL (DFT).
- Authors
JABBAR, Mohammed L.; AL-SHEJAIRY, Kadhum J.
- Abstract
Chemical doping is a promising route to engineering and controlling the electronic properties of the zigzag graphene nanoribbon (ZGNR). By using the first-principles of the density functional theory (DFT) calculations at the B3LYP/6-31G, which implemented in the Gaussian 09 software, various properties, such as the geometrical structure, DOS, HOMO, LUMO infrared spectra, and energy gap of the ZGNR, were investigated with various sites and concentrations of the phosphorus (P). It was observed that the ZGNR could be converted from linear to fractal dimension by using phosphorus (P) impurities. Also, the fractal binary tree of the ZGNR and P-ZGNR structures is a highlight. The results demonstrated that the energy gap has different values, which located at this range from 0.51eV to 1.158 eV for pristine ZGNR and P-ZGNR structures. This range of energy gap is variable according to the use of GNRs in any apparatus. Then, the P-ZGNR has semiconductor behavior. Moreover, there are no imaginary wavenumbers on the evaluated vibrational spectrum confirms that the model corresponds to minimum energy. Then, these results make P-ZGNR can be utilized in various applications due to this structure became more stable and lower reactivity.
- Subjects
BAND gaps; INFRARED spectra; VIBRATIONAL spectra; DENSITY functional theory; FRACTAL dimensions
- Publication
Periódico Tchê Química, 2020, Vol 17, Issue 35, p1148
- ISSN
1806-0374
- Publication type
Article
- DOI
10.52571/ptq.v17.n35.2020.94_jabbar_pgs_1148_1158.pdf