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

被引：7

作者：

Nematov, Dilshod D. ^{[1
]}

Burhonzoda, Amondullo S. ^{[1
]}

Khusenov, Mirzoaziz A. ^{[1
]}

Kholmurodov, Kholmirzo T. ^{[2
,3
]}

Elhaes, Hanan ^{[4
]}

Ibrahim, Medhat A. ^{[5
]}

机构：

[1] Tajik Tech Univ, Dushanbe, Tajikistan

[2] Joint Inst Nucl Res, Dubna 141980, Moscow Region, Russia

[3] Dubna State Univ, Dubna 141980, Moscow Region, Russia

[4] Ain Shams Univ, Fac Women Arts Sci & Educ, Phys Dept, Cairo 11757, Egypt

[5] Natl Res Ctr, Spect Dept, 33 El Bohouth St, Giza 12622, Egypt

来源：

EGYPTIAN JOURNAL OF CHEMISTRY | 2019年 / 62卷

关键词：

Comparative analysis; Boron nitride nanotube (BN); Carbon nanotube (CNT); Doping elements; Electron density; Density functional theory (DFT); MOLECULAR-STRUCTURE; 1ST PRINCIPLES;

D O I：

10.21608/EJCHEM.2019.12879.1805

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：21 / 27

页数：7

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