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Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study.

Ju SP, Wang YC, Lien TW - Nanoscale Res Lett (2011)

Bottom Line: The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation.The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type.The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.

ABSTRACT
The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

No MeSH data available.


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Radial Buckling of (8,0) and (5,5) BNNT at different strains.
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Figure 5: Radial Buckling of (8,0) and (5,5) BNNT at different strains.

Mentions: In Figures 3c and 4c, at strain of 0 the bending angles D and H are about 113.9° and 116.5° for (8,0) and (5,5) BNNTs, respectively. The other three angles A, B, and C of (8,0) BNNT are close to 118.5° and angles E, F, and G of (5,5) BNNT are about 120°. N atoms and their nearest three B atoms form local pyramid structures and are not located on the same cylindrical surface, with N and B atoms occupying the outer and inner shells, respectively, as reported in previous studies [36]. This phenomenon is called radial buckling and can also be seen for SiC nanotubes and ZnO nanotubes [20,37]. To investigate the variation of radial bucking at different strains for (8,0) and (5,5) BNNTs, Figure 5 shows the radial buckling at different strains. The definition of radial buckling β is as shown in Equation 4:


Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study.

Ju SP, Wang YC, Lien TW - Nanoscale Res Lett (2011)

Radial Buckling of (8,0) and (5,5) BNNT at different strains.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3211212&req=5

Figure 5: Radial Buckling of (8,0) and (5,5) BNNT at different strains.
Mentions: In Figures 3c and 4c, at strain of 0 the bending angles D and H are about 113.9° and 116.5° for (8,0) and (5,5) BNNTs, respectively. The other three angles A, B, and C of (8,0) BNNT are close to 118.5° and angles E, F, and G of (5,5) BNNT are about 120°. N atoms and their nearest three B atoms form local pyramid structures and are not located on the same cylindrical surface, with N and B atoms occupying the outer and inner shells, respectively, as reported in previous studies [36]. This phenomenon is called radial buckling and can also be seen for SiC nanotubes and ZnO nanotubes [20,37]. To investigate the variation of radial bucking at different strains for (8,0) and (5,5) BNNTs, Figure 5 shows the radial buckling at different strains. The definition of radial buckling β is as shown in Equation 4:

Bottom Line: The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation.The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type.The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.

ABSTRACT
The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

No MeSH data available.


Related in: MedlinePlus