COMPUTATIONAL STUDY OF A CNT-URACIL-CNT COMPOUND

Density functional calculations were performed to investigate the properties of a combination of two representative carbon nanotubes by assistance of the atomic sites of uracil, which is the characteristic nucleobase of RNA. The obtained parameters indicated that the resulting compound exhibit new properties with respect to the original nanotubes and uracil. The effects of the modification process were significant for the dipole moments and conductivity properties of the components as were seen by the significant changes in the new compound. The values of quadrupole coupling constants for the nitrogen and oxygen atoms of the uracil counterpart of the investigated models also indicated the effects of changes of the electronic environments of the components due to the modification process.

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An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

Solid State Communications ◽

10.1016/j.ssc.2010.04.012 ◽

2010 ◽

Vol 150 (27-28) ◽

pp. 1238-1240 ◽

Cited By ~ 10

Author(s):

Maryam Mirzaei ◽

Mahmoud Mirzaei

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Structure Study ◽

Coupling Constants ◽

Quadrupole Coupling ◽

Bn Nanotubes

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Aspects of hybridization

Proceedings of the Royal Society of London Series A - Mathematical and Physical Sciences ◽

10.1098/rspa.1950.0119 ◽

1950 ◽

Vol 202 (1071) ◽

pp. 548-564 ◽

Cited By ~ 41

Keyword(s):

Dipole Moments ◽

Atomic Orbital ◽

Second Order ◽

Coupling Constants ◽

Covalent Bonds ◽

Orbital Hybridization ◽

Quadrupole Coupling ◽

Orbital Approximation ◽

Nuclear Quadrupole ◽

Oxygen Atoms

It has been shown that the pairing theory of orbital hybridization accounts satisfactorily for the variations which are observed in the properties of C-H bonds. Since heteropolar effects are in the opposite directions to the effects described, it is concluded that hybridization influences the properties of predominantly covalent bonds to a greater extent than do differences in electronegativity. The extent of second-order hybridization in the molecules CH, NH and OH has been dealt with in the light of this analysis. The consequences of the electronegativity concept have been examined on the basis of a generalized atomic orbital approximation. In particular, variations of the electronegativity of the carbon, nitrogen and oxygen atoms in different states of hybridization have been analyzed. The idea of 'lone' electrons has been formalized and the results of this definition have been discussed. Finally, the effects of orbital hybridization on the dipole moments and nuclear quadrupole coupling constants of molecules have been considered.

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Carbon and silicon substitution in (4, 4) aluminum nitride nanotube — Density functional study of 27Al and 14N electric field gradient tensors

Canadian Journal of Chemistry ◽

10.1139/v08-066 ◽

2008 ◽

Vol 86 (8) ◽

pp. 745-750 ◽

Cited By ~ 5

Author(s):

Ahmad Seif ◽

Mehran Aghaie ◽

Hossein Aghaie

Keyword(s):

Density Functional Theory ◽

Aluminum Nitride ◽

Density Functional ◽

Computational Study ◽

Coupling Constants ◽

Functional Study ◽

Hydrogen Atoms ◽

Functional Theory ◽

Aluminum Nitride Nanotube ◽

Electronic Environments

A computational study at the level of density functional theory (DFT) was performed to investigate the influence of Si and C substitution on the 14N and 27Al quadrupole coupling constants (CQ) in the armchair single-walled aluminum nitride nanotube (SWAlNNT). To this aim, a 1 nm AlNNT consisting of 28 Al and 28 N atoms was considered in which both mouths of the nanotube are capped by hydrogen atoms. Additionally, two other forms of this model of AlNNT were considered in which five Si and five C atoms were substituted in place of the five Al and five N atoms, with two rings in the length of nanotube, like a wire, in the first form; and three Si and three C atoms were substituted in place of three Al and three N atoms as a central ring on the surface of the AlNNT in the second form. The calculated CQ values for three optimized AlNNT systems (raw and Si- and C-substituted) reveal diverse electronic environments in the above-mentioned systems. All the calculations were carried out using the Gaussian 98 software package.Key words: armchair nanotube, density functional theory, nuclear quadrupole resonance.

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Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

The Journal of Chemical Physics ◽

10.1063/1.481433 ◽

2000 ◽

Vol 112 (19) ◽

pp. 8279-8292 ◽

Cited By ~ 96

Author(s):

Erik van Lenthe ◽

Evert Jan Baerends

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Relativistic Effects ◽

Zero Order ◽

Coupling Constants ◽

Regular Approximation ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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Influence of C-Doping on the B-11 and N-14 Quadrupole Coupling Constants in Boron-Nitride Nanotubes: A DFT Study

Zeitschrift für Naturforschung A ◽

10.1515/zna-2007-1-208 ◽

2007 ◽

Vol 62 (1-2) ◽

pp. 56-60 ◽

Cited By ~ 17

Author(s):

Mahmoud Mirzaei ◽

Nasser L. Hadipour ◽

Mohammad Reza Abolhassani

Keyword(s):

Boron Nitride ◽

Density Functional ◽

Computational Study ◽

Boron Nitride Nanotubes ◽

Coupling Constants ◽

Carbon Doping ◽

Hydrogen Atoms ◽

Functional Theory ◽

Quadrupole Coupling ◽

C Doping

A computational study at the level of density functional theory (DFT) was carried out to investigate the influence of carbon doping (C-doping) on the 11B and 14N quadrupole coupling constants (CQ) in the (6,0) single-walled boron-nitride nanotube (BNNT). To this aim, a 10 Å length of BNNT consisting of 24 B atoms and 24 N atoms was selected where the end atoms are capped by hydrogen atoms. To follow the purpose, six C atoms were doped instead of three B and three N atoms as a central ring in the surface of the C-doped BNNT. The calculated CQ values for both optimized BNNT systems, raw and C-doped, reveal different electrostatic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered BNNT systems.

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