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32161

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

Article

Last updated: 22 Jan 2023

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Subjects

-

Tags

Nano chemistry

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.

DOI

10.21608/ejchem.2019.12879.1805

Keywords

Comparative analysis, boron nitride nanotube (BN), Carbon nanotube (CNT), doping elements, Electron density, density functional theory (DFT)

Authors

First Name

Dilshod D.

Last Name

Nematov

MiddleName

-

Affiliation

Tajik technical University named after academician M. S. Оsimi

Email

-

City

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Orcid

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First Name

Amondullo S.

Last Name

Burhonzoda

MiddleName

-

Affiliation

Tajik technical University named after academician M. S. Оsimi

Email

-

City

-

Orcid

-

First Name

Mirzoaziz A.

Last Name

Khusenov

MiddleName

-

Affiliation

Tajik technical University named after academician M. S. Оsimi

Email

-

City

-

Orcid

-

First Name

Kholmirzo T.

Last Name

Kholmurodov

MiddleName

-

Affiliation

Joint Institute for Nuclear Research, 141980, Dubna, Moscow Region, Russian Federation, 3Dubna State University, 141980, Dubna, Moscow Region, Russian Federation

Email

-

City

-

Orcid

-

First Name

Medhat A.A.

Last Name

Ibrahim

MiddleName

-

Affiliation

Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt

Email

-

City

-

Orcid

-

Volume

62

Article Issue

The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019

Related Issue

5620

Issue Date

2019-07-01

Receive Date

2019-02-28

Publish Date

2019-07-01

Page Start

21

Page End

27

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 62_Issue The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019_Pages 21-27.pdf

PDF . 1.7MB

Link

https://ejchem.journals.ekb.eg/article_32161.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=32161

Order

4

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

-

Details

Type

Article

Created At

22 Jan 2023