Strain energy and thermal stability of single-walled aluminum nitride nanotubes from first-principles calculations

Zhao, Mingwen; Xia, Yueyuan; Tan, Zhenyu; Liu, Xiangdong; Li, Feng; Huang, Buda; Ji, Yanju; Mei, Liangmo

doi:10.1016/j.cplett.2004.03.082

Cited by 64 publications

(19 citation statements)

References 23 publications

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“…Our previous band structure calculations on defect-free AlN nanotubes [8] gave band gaps of 7.1 and 7.0 eV for the armchair-and zigzag-type 1 nm-thick AlN NTs, respectively, which are confirmed by current calculations on defective NTs ( figure 9). However, the corresponding nanotube values obtained using plane-wave DFT calculations were found to be in the interval 3.0-4.0 eV [5,9,40], i.e. again underestimated, analogously to those discussed for AlN bulk.…”

Section: F Centres On Sw Aln Nanotubessupporting

confidence: 61%

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes

Zhukovskii¹,

Pugno²,

Попов³

et al. 2007

J. Phys.: Condens. Matter

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We analyse the influence of uncharged N vacancies (neutral F centres), created either under conditions of AlN nanotube growth or by its soft irradiation, on the atomic and electronic structure. Periodic one-dimensional (1D) density functional theory (DFT) calculations on models of defective single-walled nanotubes (SW NTs) allow us to analyse how NT chirality and concentration of F centres change their properties compared to the corresponding defect-free nanotubes. We have simulated reconstruction around periodically repeated F centres on 1 nm AlN SW NTs with armchair-and zigzag-type chiralities. To achieve the limit of an isolated vacancy for both chiralities, we have considered different inter-defect distances repeated along the axes of these nanotubes. For d F-F 20Å, the interaction between defects is found to be negligible, since energy dispersion does not exceed 0.02 eV. We also analyse the influence of F centres on the energy cost required to wrap up AlN graphitic nanosheets (NSs) of both chiralities into the corresponding 1 nm thick SW NTs. The electronic properties of defective NS and NTs of both chiralities have been compared with those for defective AlN bulk three-dimensional (3D) structures of wurtzite and zinc-blend. The presence of N vacancies in various aluminium nitride structures (including SW NTs) results in the appearance of defect energy levels in the band gap with the prevailing contribution from 3s and 3p atomic orbitals of the nearest Al atoms. We have found that the larger the concentration of F centres is, the smaller the maximal energy gap between defect levels is, i.e. an increase 7

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Section: F Centres On Sw Aln Nanotubessupporting

confidence: 61%

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes

Zhukovskii¹,

Pugno²,

Попов³

et al. 2007

J. Phys.: Condens. Matter

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“…The C–H vibration and the CH 2 vibration attributed to the peaks at 1319.7, 1386.8, and 1466.5 cm ‐1 , respectively . Meanwhile, the bands among 1300–950 cm ‐1 (1229.6, 1154.9, 1080.0, and 1031.6 cm ‐1 ) underpinned the presence of C–O bonds . These results proved successful fabrication of β‐cyclodextrin–multiwalled carbon nanotubes composites.…”

Section: Resultsmentioning

confidence: 71%

Polymeric monolith column composited with multiwalled carbon nanotubes‐β‐cyclodextrin for the selective extraction of psoralen and isopsoralen

Zou

Chen

2017

J of Separation Science

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A polymeric column that contains multiwalled carbon nanotubes-β-cyclodextrin composite was developed. The composite was wrapped into the poly(butyl methacrylate-ethylene dimethacrylate) monolith column (0.76 mm id and 10 cm in length). The column was then applied for the online solid-phase microextraction of psoralen and isopsoralen from Fructus Psoraleae. Following microextraction, the coumarins were quantified by high-performance liquid chromatography with C separation column and UV detection. The effects of sample flow rate, sample volume, and pH value were optimized. The method showed low limits of detection (20 pg/mL, S/N = 3) for both psoralen and isopsoralen. Finally the method was successfully applied to the determination of psoralen and isopsoralen in spiked herb extracts and rat plasma where it gave recoveries that ranged between 93.2 and 102.1%. The empty hydrophobic cavities of β-cyclodextrin and the hydrophobicity of multiwalled carbon nanotubes provided specific extraction capability for psoralen and isopsoralen.

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“…Other properties of BNNTs were reported by numerous researchers [17][18][19][20][21]. Owing to the great success of BNNTs, the structural stability and electronic properties of aluminum nitride nanotubes (AlNNTs) with the conventional carbon nanotube morphologies were also investigated [22][23][24]. Theoretical calculations on single-walled AlNNTs have indicated that these tubular structures are stable and have unique electronic properties [25,26].…”

Section: Introductionmentioning

confidence: 96%

“…More interestingly, zigzag BNNT and AlNNT are semiconductors with a direct band gap. The existence of a direct band gap in zigzag BNNT and AlNNT is rather important, because it suggests that such nanostructures may exhibit strong electroluminescence, which has never been observed for their bulk materials [24,35]. All nanotubes employed in this study are of the singlewalled zigzag type (displayed as BNZNT and AlNZNT), which are denoted by the chiral vector (m,0).…”

Section: Introductionmentioning

confidence: 99%

The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study

2015

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The influence of ions on the structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes has theoretically been investigated by inserting cations and anions into the center of the nanotube. The natural bond orbital analysis and the Bader's quantum theory of atoms in molecules were also used to elucidate the characteristics of these complexes. The variations of geometrical parameters, complexation energy, HOMO-LUMO gap, isodensity surfaces of the HOMO and LUMO, radial buckling, electrophilicity index, electronic chemical potential, chemical hardness and softness have been calculated in the presence of ions.

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Strain energy and thermal stability of single-walled aluminum nitride nanotubes from first-principles calculations

Cited by 64 publications

References 23 publications

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes

Polymeric monolith column composited with multiwalled carbon nanotubes‐β‐cyclodextrin for the selective extraction of psoralen and isopsoralen

The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study

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