The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

Rezaei–Sameti, M.

doi:10.1016/j.physb.2011.09.020

Cited by 13 publications

(9 citation statements)

References 29 publications

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“…Which are shown in Figure 1 with the a, b, and e letters. The full-optimized structures of pristine BPNTs reveal that the bond length of B-P bond is 1.90 Å and this result is in good agreement with other reports [10][11][12][13][14][15][16][17][18][19][20][21][22] and with doping Ga atom increase significantly from original value to 2.25 Å.…”

Section: Computational Detailssupporting

confidence: 90%

“…One of the most important them is the boron phosphide nanotubes (BPNTs). The extensive studies have been carried out on the structural and electronic properties of boron phosphide nanotube, and the electric field gradient tensors, chemical shielding tensor parameters, Ge-doped, electronic properties, Ga-doped, Ge&As-doped, Ge-doped, carbon ring-doping, Si-doped , carbon decorated and carbon-doped of armchair and zigzag boron phosphide nanotubes have been investigated [10][11][12][13][14][15][16][17][18][19][20][21]. The results of some studies revealed that boron phosphide nanotube has a unique electrical and mechanical behavior, and it has significant changes with the replacement of metallic and non-metallic elements.…”

Section: Introductionmentioning

confidence: 99%

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Rezaei–Sameti

2019

Asian J. Nanosci. Mater.

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In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga-doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory (DFT). The electrical, quantum, thermodynamic properties, natural bond orbital (NBO), reduced density gradient (RDG), atom in molecule (AIM), and molecular electrostatic potential (MEP) for all studied models were calculated and analyzed. The results revealed that the thermodynamic parameters (∆H and ∆G) values for all studied models were negative and favorable in thermodynamic point of view. By doping the Ga atom and adsorbing Acr molecule, the HOMO, LUMO, gap energy, conductivity, and optical properties of the nanotube altered slightly from the original values. Whereas, the global hardness and chemical potential of the Ga-doped increased slightly from pristine state and the activity of system decreased slightly from the original state. In addition, the AIM parameters and RDG results showed that the covalent bonding interaction between Acr and BPNTs was so strong. A DFT, NBO, RDG, MEP and thermodynamic … 400 KEYWORDS Acrolein BPNTs Ga doped DFT MEP Graphical Abstract

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Section: Computational Detailssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Untitled

Rezaei–Sameti

2019

Asian J. Nanosci. Mater.

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“…The calculated CS tensors in the principal axes system (PAS) (r 33 [ r 22 [ r 11 ) were converted to measurable NMR parameters, chemical shielding isotropic (CSI) and chemical shielding anisotropic (CSA) by using Eqs. (2) and (3), respectively [28][29][30][31].…”

Section: Methodsmentioning

confidence: 99%

“…Ahmadi Peyghan et al calculated structural and electrical parameters of the adsorption of CO gas on the surface of AlNNTs at different parallel electric field strengths and indicated that the electric field effect on the AlNNTs is a suitable method for CO adsorption [26]. In our previous work, we studied the NMR, NQR and structural parameters of AsGa, Ga, C doped on BPNTs and CO adsorption on the surface of pristine and AsGa doped of (4, 4) armchair boron phosphide nanotubes (BPNTs) [27][28][29][30][31]. In this research, we consider eight models (AI-BIV) (see Fig.…”

Section: Introductionmentioning

confidence: 99%

The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study

Rezaei–Sameti

Jamil

2016

J Nanostruct Chem

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The aim of this work is to study the structural, electrical, NMR, NBO and quantum parameters of the adsorption of CO molecule on pristine, As, B and BAs doped (4, 4) armchair aluminum nitride nanotubes (AlNNTs). The considerable changes in the adsorption energies, gap energies, global hardness, NBO, and NMR parameters show the high sensitivity and significant change of the electronic properties of AlNNTs to doping of As, B, BAs atoms and CO molecule adsorption. The results reveal that the As, B, and BAs atoms replaced in AlNNTs are good candidates for CO adsorption and increase the adsorption of CO molecule on the surface of nanotube. The gap energy of all adsorption models is in the range of 3.51-4.45 eV. The analysis of NMR parameters indicate that the CSI values of Al and N sites around the adsorption position of the AIV model decrease significantly from the original values, while they increase significantly from the original values for the AII and BII models. The NBO charge values of CO molecule in the AIV model are negative while they are positive for the other models. The positive values of NBO charge prove that CO molecule is an electron acceptor and decrease charge density around nanotube surface.

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“…The CS parameters could be either experimentally measurable by the Nuclear Magnetic Resonance (NMR) spectroscopy, which is among the most versatile techniques for studying properties of matters, or computed by high level quantum calculations [21][22]. The CS parameters are very sensitive to the electronic densities of the atomic sites and could reveal important insights about the electronic properties of matters [23]. In earlier works, we have demonstrated that the usefulness of CS parameters to study electronic structures of nanotubes [24].…”

Section: Introductionmentioning

confidence: 99%