The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization
Nematov, D., Burhonzoda, A., Khusenov, M., Kholmurodov, K., Ibrahim, M. (2019). The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization. EKB Journal Management System, 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019), 21-27. doi: 10.21608/ejchem.2019.12879.1805
Dilshod D. Nematov; Amondullo S. Burhonzoda; Mirzoaziz A. Khusenov; Kholmirzo T. Kholmurodov; Medhat A.A. Ibrahim. "The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization". EKB Journal Management System, 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, 2019, 21-27. doi: 10.21608/ejchem.2019.12879.1805
Nematov, D., Burhonzoda, A., Khusenov, M., Kholmurodov, K., Ibrahim, M. (2019). 'The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization', EKB Journal Management System, 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019), pp. 21-27. doi: 10.21608/ejchem.2019.12879.1805
Nematov, D., Burhonzoda, A., Khusenov, M., Kholmurodov, K., Ibrahim, M. The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization. EKB Journal Management System, 2019; 62(The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019): 21-27. doi: 10.21608/ejchem.2019.12879.1805

The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

Egyptian Journal of Chemistry
Article 4, Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, July 2019, Page 21-27  XML PDF (1.63 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2019.12879.1805
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Authors
Dilshod D. Nematov1; Amondullo S. Burhonzoda1; Mirzoaziz A. Khusenov1; Kholmirzo T. Kholmurodov2, 3; Medhat A.A. Ibrahim4
1Tajik technical University named after academician M. S. Оsimi
2Joint Institute for Nuclear Research, 141980, Dubna, Moscow Region, Russian Federation
33Dubna State University, 141980, Dubna, Moscow Region, Russian Federation
4Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
Abstract
Within the framework of the density functional theory (DFT), a theoretical study of the structural features of nanocrystals doped by an atom of foreign elements was carried out. Nanotubes of boron nitride (BN (3.3)) and carbon nanotubes (CNT (3.3)) were chosen as the objects of a current comparative study. Based on quantum chemical calculations using the WIEN2k code, the band gap theory and density of states for BN (3.3) and CNT (3.3) are determined according to the theory of DFT. Further, with the substitution of one Zr atom in the BN (3.3) and CNT (3.3) lattice, the band structure of the BN (3.3) + Zr and CNT (3.3) + Zr systems as well as the changes occurring in them are investigated.
Keywords
Comparative analysis; boron nitride nanotube (BN); Carbon nanotube (CNT); doping elements; Electron density; density functional theory (DFT)
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