Electronic Properties of Nonideal Nanotube Materials: Helical Symmetry Breaking in DNA Hybrids

Rotkin, Slava V.

doi:10.1146/annurev.physchem.012809.103304

Cited by 17 publications

(13 citation statements)

References 80 publications

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“…[50][51][52] These results might find their applications in the cutting edge area of DNA interactions with carbon nanotubes. For the latter, a helical wrapping of flexible singlestranded DNA chains around single-wall carbon nano-tubes with a well-defined helical pitch has recently been systematically examined in experiments, [53][54][55] quantified by theoretical modeling, [56][57][58] and mimicked by computer simulations. [59][60][61] In addition, PE chains weakly adsorbed at a charged interface might encounter other electrostatic effects neglected in this study.…”

Section: Possible Extensions and Perspectivesmentioning

confidence: 99%

Polyelectrolyte adsorption onto oppositely charged interfaces: unified approach for plane, cylinder, and sphere

Cherstvy

Winkler

2011

Phys. Chem. Chem. Phys.

113

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A universal description is presented for weak adsorption of flexible polyelectrolyte chains onto oppositely charged planar and curved surfaces. It is based on the WKB (Wentzel-Kramers-Brillouin) quantum mechanical method for the Green function equation in the ground state dominance limit. The approach provides a unified picture for the scaling behavior of the critical characteristics of polyelectrolyte adsorption and the thickness of the adsorbed polymer layer formed adjacent to the interface. We find, particularly at low-salt conditions, that curved convex surfaces necessitate much larger surface charge densities to trigger polyelectrolyte adsorption, as compared to a planar interface in the same solution. In addition, we demonstrate that the different surface geometries yield very distinct scaling laws for the critical surface charge density required to initiate chain adsorption. Namely, in the low-salt limit, the surface charge density scales cubical with the inverse Debye screening length for a plane, quadratic for an adsorbing cylinder, and linear for a sphere. As the radius of surface curvature grows, the parameter of critical chain adsorption onto a rod and a sphere turns asymptotically into that of a planar interface. The transition occurs when the radius of surface curvature becomes comparable to the Debye screening length. The general scaling trends derived appear to be consistent with the complex-formation experiments of polyelectrolyte chains with oppositely charged spherical and cylindrical micelles. Finally, the WKB results are compared with the existing theories of polyelectrolyte adsorption and future perspectives are outlined.

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Section: Possible Extensions and Perspectivesmentioning

confidence: 99%

Polyelectrolyte adsorption onto oppositely charged interfaces: unified approach for plane, cylinder, and sphere

Cherstvy

Winkler

2011

Phys. Chem. Chem. Phys.

113

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“…39 It is known that the ssDNA-wrapped tubes carry a significant surface charge [40][41][42] due to ionization of the DNA backbone. Thus the model can be relevant for interpretation of the optical shift of the excitonic frequency for the SWNTs coated with DNA 43 (or other ionic polymer 44 or surfactant 45 ), the effect formerly attributed to unspecified solvatochromism.…”

Section: -13mentioning

confidence: 99%

Charge impurity as a localization center for singlet excitons in single-wall nanotubes

Tayo

Rotkin

2012

Phys. Rev. B

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A simple model is developed for studying the interaction of bright excitons in semiconducting single-wall nanotubes with charged impurities. The model reveals red shift in the energy of excitonic states in the presence of impurity, thus indicating binding of free excitons in the impurity potential well. Several bound states were found in absorption spectrum below the onset of excitonic optical transitions in the bare nanotube. Dependence of the binding energy on the model parameters, such as impurity charge and position, was determined and analytical fits were derived for a number of tubes of different diameter. The nanotube family splitting is seen in the diameter dependence, gradually decreasing with the diameter. By calculating the partial absorption coefficient for a small segment of nanotube, the local nature of the wave function of the bound states was derived.

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“…Depending on chirality, SWNTs can exhibit metallic or semiconductor properties. Electronic properties of the SWNTs provide a formation of stable DNA-CNT nanohybrids [60,61]. It is important to note, that typically in the force field-based MD simulation the polarizability of CNT is not taken into account, and carbon atoms are modeled as Lennard-Jones particles with zero partial charges.…”

Section: Carbon Nanotubesmentioning

confidence: 99%

Nanomaterials Interaction with Cell Membranes: Computer Simulation Studies

Цуканов

Vasiljeva

2020

Springer Tracts in Mechanical Engineering

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This chapter provides a brief review of computer simulation studies on the interaction of nanomaterialswith biomembranes. The interest in this area is governed by the variety of possible biomedical applications of nanoparticles and nanomaterials as well as by the importance of understanding their possible cytotoxicity. Molecular dynamics is a flexible and versatile computer simulation tool, which allows us to research the molecular level mechanisms of nanomaterials interaction with cell or bacterial membrane, predicting in silico their behavior and estimating physicochemical properties. In particular, based on the molecular dynamics simulations, a bio-action mechanism of two-dimensional aluminum hydroxide nanostructures, termed aloohene, was discovered by the research team led by Professor S. G. Psakhie, accounting for its anticancer and antimicrobial properties. Here we review three groups of nanomaterials (NMs) based on their structure: nanoparticles (globular, non-elongated), (quasi)one-dimensional NMs (nanotube, nanofiber, nanorod) and two-dimensional NMs (nanosheet, nanolayer, nanocoated substrate). Analysis of the available in silico studies, thus can enable us a better understanding of how the geometry and surface properties of NMs govern the mechanisms of their interaction with cell or bacterial membranes.

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Electronic Properties of Nonideal Nanotube Materials: Helical Symmetry Breaking in DNA Hybrids

Cited by 17 publications

References 80 publications

Polyelectrolyte adsorption onto oppositely charged interfaces: unified approach for plane, cylinder, and sphere

Polyelectrolyte adsorption onto oppositely charged interfaces: unified approach for plane, cylinder, and sphere

Charge impurity as a localization center for singlet excitons in single-wall nanotubes

Nanomaterials Interaction with Cell Membranes: Computer Simulation Studies

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