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

Document Type : Original Article

Authors

1 Tajik technical University named after academician M. S. Оsimi

2 Joint Institute for Nuclear Research, 141980, Dubna, Moscow Region, Russian Federation

3 3Dubna State University, 141980, Dubna, Moscow Region, Russian Federation

4 Spectroscopy 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.

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Egyptian Journal of Chemistry
Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019
The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019
July 2019
Pages 21-27

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History

  • Receive Date: 28 February 2019
  • Revise Date: 16 May 2019
  • Accept Date: 19 May 2019

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