Effect of size and deformation on polarizabilities of carbon nanotubes from atomic increments

Torrens, Francisco

doi:10.1016/j.future.2003.11.017

Cited by 5 publications

(3 citation statements)

References 35 publications

(43 reference statements)

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“…Y.-F. Guo and W.-L. Guo 11 carried out quantum mechanics calculations to investigate the electric field induced tensile breaking and the influence of external field on the tensile stiffness of CNTs, and found that both the tensile stiffness and the strength of CNTs decrease with increasing intensity of electric field. Torrens 12 reported that the polarizabilities of CNTs can be modified reversibly by external radial deformation. Mayer and Lambin 13 calculated the electrostatic forces acting on CNTs placed in the vicinity of metallic protrusions for dielectrophoresis.…”

Section: Introductionmentioning

confidence: 99%

Electrostatic deflections of cantilevered semiconducting single-walled carbon nanotubes

Wang

Devel

Langlet³

et al. 2007

Phys. Rev. B

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How carbon nanotubes behave in an external electric field? What will be the relation between the intensity of the electric field and the tube's deformation? What are the geometry effects on the response of carbon nanotubes to electric fields? To answer these questions, we have developed a new combined computational technique to study electrostatic field induced deformations of carbon nanotubes. In this work, we find that the deflection angle of cantilevered semiconducting single-walled carbon nanotubes is proportional to the square of the electric field strength, and the tubes can be most bent when the field angle ranges from 45 to 60 degrees. Furthermore, the deflection angle is also found to be proportional to the aspect ratio L/R. Our results provide a good qualitative agreement with those of one previous experimental study.

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Section: Introductionmentioning

confidence: 99%

Electrostatic deflections of cantilevered semiconducting single-walled carbon nanotubes

Wang

Devel

Langlet³

et al. 2007

Phys. Rev. B

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“…where  a ind is the induced molecular dipole moment and a, b, c… denote Cartesian components [9][10][11][12][13][14][15][16][17][18][19]. Considering a set of N interacting atomic polarizabilities, the atomic induced-dipole moment has a contribution also from the other atoms: …”

Section: Methodsmentioning

confidence: 99%

Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

Torrens

Castellano

2009

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Abstract:The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1-5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.

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“…Table 2 shows that the three molecules presented hydrophobic character, that is, they are not soluble in water or any polar solvent. Table 2 shows the calculated polarizability values, which indicated that the SWCNT presented higher polarizability due to its molecular structure, and therefore, its dipoles are easily distorted due to the charge transport of its structure [38] . Furthermore, highly polarizable molecules have strong attractions with other molecules [24] .…”

Section: Analysis Of Individual Moleculesmentioning

confidence: 99%

Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied

et al. 2022

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Firstly, this work shows the crosslinking of the Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/ SWCNT/PMMA) nanocomposite at 298.15K using the PM3 semi-empirical method (Parameterized Model number 3), where the reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, the Monte Carlo simulation was carried out at 303.15, 313.15 and 323.15K, where the Gibbs free energy and the dipole moment increased. However, the reactions were spontaneous and endothermic. The log P had hydrophobic character. Additionally, the entropy decreased due to the increase in intermolecular forces in the nanocomposite. Furthermore, FTIR analysis had similar vibrational frequencies, which was verified with the electronic distribution. Thus, this nanocomposite would have excellent physical and thermal stability, and it does not have reactions to polar solvents such as water so that it could be used in the human body.

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Effect of size and deformation on polarizabilities of carbon nanotubes from atomic increments

Cited by 5 publications

References 35 publications

Electrostatic deflections of cantilevered semiconducting single-walled carbon nanotubes

Electrostatic deflections of cantilevered semiconducting single-walled carbon nanotubes

Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

Polyurethane/single wall carbon nanotube/polymethylmethacrylate nanocomposite: PM3 semi-empirical method, Monte Carlo applied

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