The C-doped zigzag AlN nanotube: A computational NMR study

Mirzaei, Mahmoud; Seif, Ahmad; Hadipour, Nasser L.

doi:10.1016/j.cplett.2008.07.024

Cited by 47 publications

(33 citation statements)

References 25 publications

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“…Many investigations have been undertaken to investigate non-carbon-based nanotubes, which exhibit electronic properties independent of these properties. Among them, use of group III and V elements, which are the neighbors of C in the Periodic Table, makes boron nitride (BN) [7], aluminum nitride (AlN) [8], gallium nitride (GaN) [9], indium nitride (InN) [10], boron phosphide (BP) [11], aluminum phosphide (AlP) [12], gallium phosphide (GaP) [13], and indium phosphide (InP) [14] nanotubes an interesting subject of many studies. These nanotubes are inorganic analogs of carbon nanotubes (CNTs) and have good physical properties for a broad variety of applications; these nanotubes are always semiconductors [15].…”

Section: Introductionmentioning

confidence: 99%

“…Also, such nanotubes are being considered as more appropriate materials than CNTs for applications in specific electronic and mechanical devices. However, the properties of nitride compounds have been studied more often than properties of phosphide compounds [7][8][9][10][11][12][13][14][15][16], making it necessary to further study the electronic properties of boron phosphide nanotubes (BPNTs). Nuclear magnetic resonance (NMR) spectroscopy is one of the best techniques to study the electronic structure properties of materials [17,18].…”

Section: Introductionmentioning

confidence: 99%

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Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Baei

2011

Monatsh Chem

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Density functional theory (DFT) calculations were performed to investigate the electronic structure properties of Ge-doped boron phosphide nanotubes (BPNTs) as a semiconductor at the B3LYP/6-31G* level of theory in order to evaluate the influence of Ge doping on (4,4) armchair BPNTs. We extended the DFT calculations to predict the electronic structure properties of Ge-doped boron phosphide nanotubes, which are very important for production of solid-state devices and other applications. The isotropic (CS I ) and anisotropic (CS A ) chemical shielding parameters for the sites of various 11 B and 31 P atoms, and the quadrupole coupling constant (C Q ) and asymmetry parameter (g Q ) at the sites of various 11 B nuclei, were calculated in pristine and Ge-doped (4,4) armchair BPNT models. The calculations indicated that, in these two forms of Ge-doped BPNTs, the binding energies are not attractive and do not characterize a chemisorption process. In comparison with the pristine model, the band gap of the two forms of Ge-doped BPNTs is reduced and increases their electrical conductance. The dipole moments of the Ge-doped BPNT structures show notable changes with respect to the pristine model. The nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) results show that the Ge B model is a more reactive material than the pristine or Ge P model.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Baei

2011

Monatsh Chem

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“…At first, Al-N nanotube structure was designed in perfect and Si-dope states and nuclear magnetic resonance (NMR) parameter values for these structures were investigated. For this purpose, Chemical Shift Isotropic (CS I ) and Chemical Shift Anisotropic (CS A ) values of these structures were calculated and quality of these changing was considered [15][16][17] . That following equations were used for investigating of these parameters.…”

Section: Methodsmentioning

confidence: 99%

“…Al-N nanotubes are more applicable that is because of different physical, chemical properties and electrostatic forces between Al and N nucleuses. In these last years, many studies are done about this compound theoretically and experimentally [16][17] . In fact, researchers want to find new way that by changing of structural properties of these compounds, electrical conductivity, thermal conductivity and application of this compound as Nano-Drug Carriers (NDCs) and as compounds with unique chemical properties can be changed.…”

Section: Introductionmentioning

confidence: 99%

“…In fact, investigation of these parameters is done by investigating of chemical shift isotropic (CS I ) and chemical shift anisotropic (CS A ). In 2008, studies were done about Al-N nanotube by Mirzaei et al and investigated doping effects of Carbon nucleus on structure of these compounds 16 . However in 2009, similar studies were done by Farahani et al about these compounds, different states of Al-N nanotubes and B-N nanotubes were compared 14 .…”

Section: Introductionmentioning

confidence: 99%

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The Si-doped Zigzag (6,0) AlN Nanotube: A Computational NMR Study

Soleymani¹,

Torkashvand²,

Farsi-Madan³

et al. 2012

Orientjchem.

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By using of density functional theory (DFT) in theory level of B3LYP and 6-31G(d) basis set, zigzag (6,0) aluminum nitride nanotubes (AlNNTs) structures was investigated in perfect and Si-dope states and for this purpose, NMR parameters involving Chemical Shift Isotropic and Chemical Shift Anisotropic by using GIAO method were investigated. Obtained results were shown that by doping Silicon nucleus on AlN nanotube structure in perfect state, values of NMR parameters were varied for different nucleuses, these variation were depend on position of each nucleus in nanotube structure and chemical medium of nucleus based of neighbor nucleus. However, Si-dope on nanotube structure was caused to changing of regular process for bond angle and bond lengths that existed in perfect state.

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A computational study of aluminum phosphide nanotubes

Mirzaei

2011

Int J of Quantum Chemistry

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Electronic structures of two representative zigzag and armchair models of aluminum phosphide nanotube (AlPNT) were investigated by density functional theory calculations. The structures were optimized and the bond lengths, tip diameters, band gaps, and dipole moments were calculated. Moreover, the quadrupole coupling constants (C Q ) were calculated for the Al-27 atoms of the optimized structures. The same values of AlAP bond lengths were calculated for both models. The larger value of band gap of armchair model than the zigzag model indicated the stronger dielectric property for the former model. The values of C Q ( 27 Al) were the largest for the Al atoms placed at the tips of both zigzag and armchair AlPNT than other Al atoms, which could reveal dominant role of the Al atoms placed at the tips of nanotube in determining the electronic properties of the AlPNT.

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The C-doped zigzag AlN nanotube: A computational NMR study

Cited by 47 publications

References 25 publications

Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

The Si-doped Zigzag (6,0) AlN Nanotube: A Computational NMR Study

A computational study of aluminum phosphide nanotubes

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