Influence of Stone-Wales defects on the structural and electronic properties of double-walled boron nitride nanotubes: density functional theory

被引：7
|
作者：
Abuokaz, Moath [1 ]
Al-khaza'leh, Khaled [1 ]
Talla, Jamal A. [1 ]
机构：
[1] Al Al Bayt Univ, Dept Phys, Al Mafraq 130040, Jordan
来源：
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2022年 / 128卷 / 01期
关键词：
Double-walled boron nitride nanotube; Stone-Wales defects; Electronic properties; Density functional theory; CARBON NANOTUBES; MECHANICAL-PROPERTIES; FORMATION ENERGIES; 1ST-PRINCIPLES; ADSORPTION; REACTIVITY; PRISTINE; BEHAVIOR; FIELD;
D O I：
10.1007/s00339-021-05181-6
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We investigated the influence of different orientations of Stone-Wales defects on the structural and electronic properties of DWBNNT. Upon introducing Stone-Wales defects to the nanotube surface, homo-nuclear B-B and N-N bonds were generated. These bonds are unfavorably in withdrawer-withdrawer and donor-donor contacts. Our result indicates that the formation energy difference for all cases of Stone-Wales defects lies generally in the different rolling-up strain of these three defects. This energy difference originated for the two concentric tubes in the DWBNNT. The calculated B-B and N-N bond lengths for type I Stone-Wales defects (inner and outer walls) longer than those for Stone-Wales defect-type II and Stone-Wales defects-type III. Upon introducing different orientations of Stone-Wales defects, protrude was observed when Stone-Wales defects created in the outer tube. However, intrude was observed when Stone-Wales were generated in the inner tube of DWBNNT. In either case, the pyramidalization angle was least for type I Stone-Wales defects. While calculating the band gap for all cases, a slight reduction in the band gap were observed compared to pristine double-walled boron nitride nanotubes.
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页数：10
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