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Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method
Citations:
2
References:
25
Abstract
The carbon nanotubes (CNTs) in a zigzag (4, 0) shape before and after substituted with F, Cl, and Br atoms were used as a basic computer model depending on the Quantum Espresso package DFT process (in the present work. This method demonstrated that the electronic structure, bandgap, total energy, FTIR spectrum, Raman spectrum, and depolarization spectrum can all being calculated. The simulated res...
Keywords
Sustainable Development Goals (SDG)
2021
Article
Open Access
2-Y Citation Average
0.712
Language
Country
Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method
Citations:
2
References:
25
Abstract
The carbon nanotubes (CNTs) in a zigzag (4, 0) shape before and after substituted with F, Cl, and Br atoms were used as a basic computer model depending on the Quantum Espresso package DFT process (in the present work. This method demonstrated that the electronic structure, bandgap, total energy, FTIR spectrum, Raman spectrum, and depolarization spectrum can all being calculated. The simulated res...
Keywords
Sustainable Development Goals (SDG)
2021
Article
Open Access
2-Y Citation Average
0.712
Language
Country