Validation of a computational scheme to study 15N and 13C nuclear shielding constants

Mothana, Belquis; Ban, Fuqiang; Boyd, Russell J.

doi:10.1016/j.cplett.2004.10.145

Cited by 24 publications

(9 citation statements)

References 27 publications

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“…Then, the CS tensors of the sites of various 11 B and 31 P atoms and NQR parameters of 11 B were calculated in the optimized structures at the B3LYP/6-31G* level. In DFT methods, B3LYP yields usually more reliable results in comparison with experiments and is usually more convincing [21,22]. The calculated CS tensors in the principal axis system (PAS) with order r 33 [ r 22 [ r 11 [23] were converted into measurable NMR parameters [isotropic chemical shielding CS (CS I ) and anisotropic chemical shielding (CS A )] by using Eqs.…”

Section: Methodsmentioning

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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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: Methodsmentioning

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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“…Then, the NQR parameters of 27 Al were calculated in the optimized structures by using B3LYP/6-31G*. It should be noted that, in DFT methods, B3LYP is more popular due to its more reliable results in comparison with experiments [13,14]. Computational calculations do not directly detect experimentally measurable NQR parameters such as the nuclear quadrupole coupling constant (C Q ) and asymmetry parameter (g Q ).…”

Section: Methodsmentioning

confidence: 99%

“…Nuclear quadrupole resonance measures the nuclear quadrupole coupling constant (C Q ), which is the interaction energy of the nuclear electric quadrupole moment (e Q ) with the electric field gradient (EFG) tensors at the sites of the quadrupole nuclei [10]. Nuclei that have I [ 1/2 (I = nuclear spin angular momentum) are active in NQR spectroscopy, e.g., 14 N, 11 B, and 27 Al. To the best of our knowledge, NQR study of AlNNTs and AlPNTs has not been reported.…”

Section: Introductionmentioning

confidence: 99%

Computational studies on aluminum nitride and aluminum phosphide nanotubes: density functional calculations of 27Al electric field gradient tensors

Baei

2011

Monatsh Chem

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Nuclear quadrupole resonance (NQR) parameters including the nuclear quadrupole coupling constant (C Q ) and asymmetry parameter (g Q ) at the sites of various 27 Al nuclei on (6,0) zigzag and (4,4) armchair AlN and AlP nanotubes (NTs) were calculated by using the density functional theory (DFT) method to study the properties of the electronic structures of the nanotubes. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. The calculated electric field gradient tensors were converted to the nuclear quadrupole resonance parameters, C Q constant, and g Q parameter. The quadrupole resonance parameters in each of the structures were divided into four layers with equivalent electric field gradient tensor eigenvalues in each layer. The results show that, in AlN and AlP nanotubes, the Al atoms at the edges of the nanotubes play dominant roles in determining the electronic behavior of the nanotubes and important roles in growth and synthesis processes of the nanotubes. Also the average values of C Q ( 27 Al) for the AlNNT models were higher in comparison with the AlPNT models, while variations of C Q ( 27 Al) in AlPNTs were greater in comparison with in AlNNTs.

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“…Arbuznikov and Kaupp [246][247][248][249] are concerned with the self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density. Mothana et al 250 have compared 15 N and 13 C shielding constants calculated with a number of functionals and basis sets. Migda and Rys 251 have used a GIAO/DFT method to evaluate the 13 C chemical shifts for some acetals.…”

Section: Molecular Magnetisabilities Nuclear Shielding and Aromaticimentioning

confidence: 99%

Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties

Hinchliffe¹

2006

Chemical Modelling

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Validation of a computational scheme to study 15N and 13C nuclear shielding constants

Cited by 24 publications

References 27 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

Computational studies on aluminum nitride and aluminum phosphide nanotubes: density functional calculations of 27Al electric field gradient tensors

Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties

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