<i>Ab initio</i>study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math>and water-chain-induced properties of carbon nanotubes

Agrawal, Bal K.; Singh, Vidya Nand; Pathak, Ashutosh; Srivastava, Rekha

doi:10.1103/physrevb.75.195421

Cited by 20 publications

(39 citation statements)

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“…31,33 Changing the partitioning method will often alter the computed partial charges by 0.1 e or more, 32,33 which is comparable to the proposed water/CNT charge transfer. 21,[25][26][27][28] These theoretical calculations may still, therefore, be consistent with no charge transfer or even p-doping. Indeed, it has been suggested that there is no overall charge transfer.…”

Section: Introductionmentioning

confidence: 63%

“…Previous calculations have shown that the change to the structure of CNT and water is negligible when water is adsorbed, 28 therefore the geometry of the composite structure is not relaxed further. We have verified for a selection of structures that our conclusions are unaffected by this choice.…”

Section: Methodsmentioning

confidence: 99%

“…21,[25][26][27][28] This weak interaction has been shown to cause little scattering, and the conductance of individual CNTs when hydrated is little changed from when dry. 26,29 Charge transfer analyses, also performed within DFT, have suggested that water may n-dope CNTs.…”

Section: Introductionmentioning

confidence: 99%

“…26,29 Charge transfer analyses, also performed within DFT, have suggested that water may n-dope CNTs. 21,[25][26][27][28] The conductance of semiconductor CNTs is sensitive to the amount of doping, and in Ref. 19 a mechanism based on charge transfer between water and CNTs has been proposed to explain the experimental observations.…”

Section: Introductionmentioning

confidence: 99%

“…20,27,34 Regardless of the method used to determine the charge partitioning, it is also not clear that charge doping can be determined by considering only the total partial charge of the CNT, as used in previous studies. 21,[25][26][27][28] In principle, doping is manifested by additional or reduced electron charge density, as compared to the bulk, far from the defect that may be causing the doping, such that all electrostatic perturbations have been screened. Only this delocalised charge transfer can result in doping and contribute to conductance; localised charge transfer will in fact act to scatter current and decrease the conductance.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Does water dope carbon nanotubes?

Bell¹,

Payne²,

Mostofi

2014

The Journal of Chemical Physics

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We calculate the long-range perturbation to the electronic charge density of carbon nanotubes (CNTs) as a result of the physisorption of a water molecule. We find that the dominant effect is a charge redistribution in the CNT due to polarisation caused by the dipole moment of the water molecule. The charge redistribution is found to occur over a length-scale greater than 30 Å, highlighting the need for large-scale simulations. By comparing our fully first-principles calculations to ones in which the perturbation due to a water molecule is treated using a classical electrostatic model, we estimate that the charge transfer between CNT and water is negligible (no more than 10 −4 e per water molecule). We therefore conclude that water does not significantly dope CNTs, a conclusion that is consistent with the poor alignment of the relevant energy levels of the water molecule and CNT. Previous calculations that suggest water n-dopes CNTs are likely due to the misinterpretation of Mulliken charge partitioning in small supercells.

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Section: Introductionmentioning

confidence: 63%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Does water dope carbon nanotubes?

Bell¹,

Payne²,

Mostofi

2014

The Journal of Chemical Physics

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Hydrogen‐bond networks in finite ice nanotubes

Tokmachev

Dronskowski

2010

J Comput Chem

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An exhaustive analysis of all H-bond networks for finite elements of ice nanotubes formed by up to 32 water molecules (3,660,732 configurations in total) is performed. The results constitute a unique database and demonstrate the H-bond network formation and changes with the growth of the ice nanotube. The statistical analysis shows that H-bonds can be classified according to their structural positions, and there are remarkable dependencies of the cooperativity energy and bond lengths on the system's morphology. The study of low-energy configurations supports the conclusion about the ferroelectric order in ice nanotubes with odd numbers of water molecules in the ring.

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Charge Doping in Water-Adsorbed Carbon Nanotubes

Bell

2015

Springer Theses

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In the previous chapters, we have largely focused on the role of transmission between CNTs and its effect on the conductance of the network as a whole. In this chapter we investigate a separate mechanism, that of charge doping due to adsorbed water molecules, and consider its effect on the conductivity of individual CNTs.The effect of water on the electrical properties of carbon nanotubes (CNTs) has been controversial for some time. Theoretical calculations have suggested that water dopes CNTs, predicting a strong dependence of CNT conductivity on humidity. The theoretical evidence for doping in this system has been questioned, however, and experimental studies have not been able to clearly confirm or refute this model. In this chapter, we propose that the theoretical methods used in previous calculations are indeed insufficient. We investigate in detail the conditions that must be satisfied for charge doping to occur, and provide a theoretical method, based on large-scale density functional theory calculations, to identify the presence of charge doping. Key to our analysis is the isolation of electrostatic effects, which we do using a novel application of maximally-localised Wannier functions. Our findings lead us to conclude that water does not dope CNTs.Parts of this chapter have been published [1].

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Ab initiostudy ofH2Oand water-chain-induced properties of carbon nanotubes

Cited by 20 publications

References 50 publications

Does water dope carbon nanotubes?

Does water dope carbon nanotubes?

Hydrogen‐bond networks in finite ice nanotubes

Charge Doping in Water-Adsorbed Carbon Nanotubes

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