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International Journal of Forensic Medicine

2022, Vol. 4, Issue 2, Part A

Chemical design of boron-nitride nanotubes, nanotubes by Gaussian 5.0 version


Author(s): Dr. Antesar Rheem Obead, Doaa Nassr Wahhab and Sharara Fadhial Abbood

Abstract: In this study, nano tube modular is utilized to create a graphene nano-ribbon structure with n=m=4 and a tube length of 1 nm. For the display system, export the structure to the Gaussian 5.0 version. The input data is then exported to Gaussian 09, which is used to calculate geometrical and electrical parameters, as well as adsorption energy. The ground state parameters were computed using the DFT approach, which was dependent on electron density. Higher Occupied Molecular Orbitals (HOMO) and Lower Unoccupied Molecular Orbitals (LUMO) are produced by molecular orbital energy, and the energy gap.

DOI: 10.33545/27074447.2022.v4.i2a.49

Pages: 08-12 | Views: 65 | Downloads: 28

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How to cite this article:
Dr. Antesar Rheem Obead, Doaa Nassr Wahhab, Sharara Fadhial Abbood. Chemical design of boron-nitride nanotubes, nanotubes by Gaussian 5.0 version. Int J Forensic Med 2022;4(2):08-12. DOI: 10.33545/27074447.2022.v4.i2a.49
International Journal of Forensic Medicine