<i>Ab initio</i>calculations of the optical properties of 4-Å-diameter single-walled nanotubes

Machón, M.; Reich, Stéphanie; Thomsen, C.; Sánchez‐Portal, Daniel; Ordejón, Pablo

doi:10.1103/physrevb.66.155410

Cited by 270 publications

(172 citation statements)

References 16 publications

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“…where ⍀ is the effective unit cell volume of the nanotubes as proposed by Machon et al 21 and VB and CB denote the conduction and valence bands, respectively. The matrix ele-…”

Section: Methods Of Calculationmentioning

confidence: 99%

Electronic and optical properties of single-walled carbon nanotubes under a uniform transverse electric field: A first-principles study

Cho

Leung

et al. 2009

Phys. Rev. B

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A systematic study on the effect of a transverse electric field on the optical properties of carbon nanotubes has been performed using density-functional calculations. The band gaps of the zigzag tubes decrease significantly as the electric field is increased. In the case of armchair tubes, the metallic band energy dispersion relation develops multivalleys at the Fermi level at high fields. The electric-field-induced changes in band dispersions lead to changes in optical properties as manifested in the dielectric functions. Some of the changes are not obvious. For example, a significant field-induced change in band gap can lead to small changes in dielectric functions in some special cases. Our results show that the armchair carbon nanotubes can be a promising material for electro-optical modulation device applications.

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“…where ⍀ is the effective unit cell volume of the nanotubes as proposed by Machon et al 21 and VB and CB denote the conduction and valence bands, respectively. The matrix ele-…”

Section: Methods Of Calculationmentioning

confidence: 99%

Electronic and optical properties of single-walled carbon nanotubes under a uniform transverse electric field: A first-principles study

Cho

Leung

et al. 2009

Phys. Rev. B

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“…[26][27][28] The zone-folding model predicts that the zigzag SWNTs with indices ͑3m, 0͒ would be metallic, where m is an integer. 29 This is because some allowed wave vectors of ͑3m, 0͒ SWNT pass through the corners ͑K B ͒ of the hexagonal first Brillouin zone of a graphene sheet on the basis of this simple model ͓noting that the graphene is semimetal with valence band and conduction band degenerate at only six corners ͑K B ͒ of the hexagonal first Brillouin zone͔.…”

Section: Methodsmentioning

confidence: 99%

Hydrogen-induced magnetism in carbon nanotubes

Lehtinen

Foster

et al. 2005

Phys. Rev. B

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Spin-polarized density functional theory is used to investigate hydrogen-induced magnetism in single-walled carbon nanotubes ͑SWNTs͒. Hydrogen trapped at a carbon vacancy can trigger delocalized electron spin polarization on semiconducting zigzag SWNTs. Hydrogen pinned by a carbon adatom on the surface of the SWNT can induce spin polarization localized at the carbon adatom, independent of the diameter and chirality of the tube.

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“…It is therefore desirable to obtain a better understanding of the binding mechanism, and the relative strength of base-CNT binding as it is indicated experimentally from sequence-dependent interactions of DNA with CNTs [3,4]. Here, we present the results of our first-principles study of the interaction of nucleic acid bases with a (5,0) metallic CNT [11,12,13,14] as a significant step towards an understanding of the fundamental physics and the mechanism of this sequence-dependent interaction of ssDNA with CNTs.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

et al. 2008

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We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon nanotube (CNT). Specifically, the focus is on the physisorption of base molecules on the outer wall of a (5,0) metallic CNT possessing one of the smallest diameters possible. Compared to CNTs with large diameters, the physisorption energy is found to be reduced in the high-curvature case. The base molecules exhibit significantly different interaction strengths, and the calculated binding energies follow the hierarchy G > A > T > C > U, which appears to be independent of the tube curvature. The stabilizing factor in the interaction between the base molecule and CNT is dominated by the molecular polarizability that allows a weakly attractive dispersion force to be induced between them. The present study provides an improved understanding of the role of the base sequence in deoxyribonucleic acid (DNA) or ribonucleic acid (RNA) on their interactions with carbon nanotubes of varying diameters.

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Ab initiocalculations of the optical properties of 4-Å-diameter single-walled nanotubes

Cited by 270 publications

References 16 publications

Electronic and optical properties of single-walled carbon nanotubes under a uniform transverse electric field: A first-principles study

Electronic and optical properties of single-walled carbon nanotubes under a uniform transverse electric field: A first-principles study

Hydrogen-induced magnetism in carbon nanotubes

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

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