Curvature-induced polarization in carbon nanoshells

Dumitrică, Traian; Landis, Chad M.; Yakobson, Boris I.

doi:10.1016/s0009-2614(02)00820-5

Cited by 208 publications

(183 citation statements)

References 15 publications

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“…Such a potential may not be accurate because the interaction might be influenced by the nanotube curvature, which could change the localization of the electron density. In fact, the curvature-induced charge redistribution and polarization in curved carbon nanotubes have been recognized, 107 and the force field parameters of the gascarbon interaction potential in carbon nanotubes have been found to be curvature dependent. 108 To account for the influence of surface curvature, an accurate interaction potential obtained, for example, from quantum chemical calculations should be used.…”

Section: Discussionmentioning

confidence: 99%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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The adsorption and separation of linear ͑C 1 -nC 5 ͒ and branched ͑C 5 isomers͒ alkanes on single-walled carbon nanotube bundles at 300 K have been studied using configurational-bias Monte Carlo simulation. For pure linear alkanes, the limiting adsorption properties at zero coverage exhibit a linear relation with the alkane carbon number; the long alkane is more adsorbed at low pressures, but the reverse is found for the short alkane at high pressures. For pure branched alkanes, the linear isomer adsorbs to a greater extent than its branched counterpart. For a five-component mixture of C 1 -nC 5 linear alkanes, the long alkane adsorption first increases and then decreases with increasing pressure, but the short alkane adsorption continues increasing and progressively replaces the long alkane at high pressures due to the size entropy effect. All the linear alkanes adsorb into the internal annular sites with preferred alignment parallel to the nanotube axis on a bundle with a gap of 3.2 Å, and also intercalate the interstitial channels in a bundle with a gap of 4.2 Å. For a three-component mixture of C 5 isomers, the adsorption of each isomer increases with increasing pressure until saturation, though nC 5 increases more rapidly with pressure and is preferentially adsorbed due to the configurational entropy effect. All the C 5 isomers adsorb into the internal annular sites on a bundle with a gap of 3.2 Å, but only nC 5 also intercalates the interstitial channels on a bundle with a gap of 4.2 Å. This work suggests the possibility of separating alkane mixtures based on differences in either size or configuration, as a consequence of competitive adsorption on the carbon nanotube bundles.

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Section: Discussionmentioning

confidence: 99%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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“…First principles calculations of the purely electronic contribution to the total flexoelectric response (including possible surface conditioned contributions) were also performed by Dumitrica et al [43] and Kalinin and Meunier [5] for carbon systems.…”

Section: Microscopic Calculations Of Bulk Flexoelectricitymentioning

confidence: 99%

Flexoelectric Effect in Solids

Zubko

Catalán

Tagantsev

2013

Annu. Rev. Mater. Res.

923

663

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Piezoelectricity-the coupling between strain and electrical polarization, allowed 2 Zubko, Catalan, Tagantsev by symmetry in a restricted class of materials-is at the heart of many devices that permeate our daily life. Since its discovery in the 1880's by Pierre and Jacques Curie, the piezoelectric effect has found use in everything from submarine sonars to cigarette lighters. By contrast, flexoelectricity-the coupling between polarization and strain gradients, allowed by symmetry in all materials-was largely overlooked for decades since its first proposal in the late 1950's, due to the seemingly small magnitude of the effect in bulk. The development of nanoscale technologies, however, has renewed the interest in flexoelectricity, as the large strain gradients often present at the nanoscale can lead to dramatic flexoelectric phenomena. Here we review the fundamentals of the flexoelectric effect, discuss its presence in many nanoscale systems, and look at potential applications of this fascinating phenomenon. The review will also emphasize the many open questions and unresolved issues in this developing field.

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“…Atomic properties have also been used empirically to predict several experimental properties including for example, the pK a of weak acids from the atomic energy of the acidic hydrogen [96], a wide array of biological and physicochemical properties of the amino acids, including the genetic code itself, and the effects of mutation on protein stability [60], protein retention times [97], HPLC column capacity factors of high-energy materials [98], NMR spin-spin coupling constants from the electron delocalization indices [99,100], simultaneous consistent prediction of five bulk properties of liquid HF in MD simulation [101], classification of atom types in proteins with future potential applications in force-field design [60,[102][103][104], reconstructing large molecules from transferable fragments or atoms in molecules [60,[105][106][107][108][109][110][111][112][113][114][115][116][117][118][119] (see also Chapters 11 and 12), atomic partitioning of the molecular electrostatic potential [120][121][122], prediction of hydrogenbond donor capacity [123] and basicity [124], and to provide an atomic basis for curvature-induced polarization in carbon nanotubes and nanoshells [125].…”

Section: The Use Of Qtaim Atomic Propertiesmentioning

confidence: 99%