Adsorption properties of N2O on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: A computational study

Baei, Mohammad T.; Soltani, Alireza; Moradi, Ali Varasteh; Lemeski, E. Tazikeh

doi:10.1016/j.comptc.2011.05.021

Cited by 55 publications

(20 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…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%

See 1 more Smart Citation

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

Baei

2011

Monatsh Chem

Self Cite

View full text Add to dashboard Cite

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.

show abstract

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

Self Cite

View full text Add to dashboard Cite

show abstract

“…Many studies have investigated non-carbonbased nanotubes which exhibit electronic properties independent of these parameters. Among such nanotubes, use of group III and V elements, which are neighbors of C in the periodic table, has been an interesting subject of many studies, using materials such as boron nitride (BN) [6], aluminum nitride (AlN) [7], gallium nitride (GaN) [8], indium nitride (InN) [9], boron phosphide (BP) [10], aluminum phosphide (AlP) [11], gallium phosphide (GaP) [12], and indium phosphide (InP) [13]. These nanotubes are inorganic analogs of carbon nanotubes (CNTs) and have good physical properties for a broad variety of applications; such nanotubes are always semiconductors [14].…”

Section: Introductionmentioning

confidence: 99%

Quantum molecular descriptors and adsorption properties of SCN− on (6,0), (7,0), (8,0), and Ga-doped (6,0) zigzag single-walled boron nitride nanotubes: a computational study

Baei

Moradi

2012

Monatsh Chem

Self Cite

View full text Add to dashboard Cite

The behavior of the thiocyanate anion (SCN -) adsorbed on the external surface of H-capped (6,0), (7,0), (8,0), and Ga-doped (6,0) zigzag single-walled boron nitride nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the SCN -interaction in selected sites of the nanotubes. Our results show that the pristine boron nitride nanotubes cannot significantly detect SCN -. The calculated binding energy of the Ga-doped (6,0) single-walled boron nitride nanotube indicated that SCNcan be absorbed significantly on the Ga site and these nanotubes can therefore be used for SCN -storage. Binding energy corresponding to adsorption of SCN -on the Ga site in the Ga-doped (6,0) single-walled boron nitride nanotube was calculated to be -263.3 kJ mol -1 . The calculated binding energies for SCN -in N-down orientation are higher than those in S-down orientation for all of the configurations. Also, we showed that the nanotube diameter has no significant role in determining the binding energy of SCN -and only the orientation and location of the SCNand also doping of nanotubes by other atoms play an important role in determining the binding energy. The decrease in global hardness, energy gap, and ionization potential due to SCN -adsorption leads to a the lowering of stability and increase in reactivity of the (6,0) zigzag SCN --and Ga-doped (6,0) zigzag SCN --boron nitride nanotube complexes.

show abstract

“…The interaction of N 2 O gas with alkaline earth oxides [12][13][14][15][16][17], TiO 2 [18], molecular zeolite and metals [19][20][21][22][23][24][25][26], isolated Cu ? ion [27,28], BNNTs surfaces, Al-doped (6,0) zigzag SWCNTs, AlNNTs, and AlPNTs, Co-doped MgONTs, BeONTs, and ZnONTs have been extensively investigated in many fields [29][30][31][32][33][34]. After the discovery of carbon nanotube and studying the structural parameters and applications of it, many efforts have been focused to find other nanotubes.…”

Section: Introductionmentioning

confidence: 99%

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Rezaei–Sameti

Hemmati

2016

J Nanostruct Chem

View full text Add to dashboard Cite

In this study, the electrical and structural parameters of pristine and 1Ca-and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N 2 O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N 2 O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N 2 O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N 2 O gas. The ESP analysis shows that the nanotube is relatively electron rich in N 2 O/BeONTs complex, and the N 2 O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy (E 2 ) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

show abstract

Adsorption properties of N2O on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: A computational study

Cited by 55 publications

References 40 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

Quantum molecular descriptors and adsorption properties of SCN− on (6,0), (7,0), (8,0), and Ga-doped (6,0) zigzag single-walled boron nitride nanotubes: a computational study

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Contact Info

Product

Resources

About