Lee<i>et al.</i>Reply:

Lee, Sung-Jun; Kim, Gunn; Kim, Hajin; Choi, Byung-Hee; Lee, Jhinhwan; Jeong, Byoung Wook; Ihm, Jisoon; Kuk, Young; Kahng, Se-Jong

doi:10.1103/physrevlett.99.179704

Cited by 84 publications

(135 citation statements)

References 10 publications

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“…As a result, the band gap of the pristine ͑10,0͒ SWNT changed from 0.74 to 0.56 eV for the SW and 0.54 for the TV and ISW defects. Similar effects have been reported for semiconducting SWNTs with native SW defects 32 and those created by the tip of an STM. 87 We would also like to note here that SW defects in metallic nanotubes are predicted to give rise to new states in the energy range close to the Fermi level where LDOS is constant.…”

Section: E Band-gap Modifying Defectssupporting

confidence: 81%

“…31 STM/STS is therefore the ideal tool to study the local modifications of the electronic structure of SWNTs induced by different kinds of defects. This technique has been used to study intrinsic 32,33 and irradiation-induced 34,35 defects in nanotubes and defects at intramolecular junctions. 36,37 In this work, by combining low-temperature STM/STS experiments with first-principle computer simulations, we study the effects of low-energy Ar-ion-induced defects on the electronic structure of SWNTs.…”

Section: Introductionmentioning

confidence: 99%

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Modifying the electronic structure of semiconducting single-walled carbon nanotubes byAr+ion irradiation

et al. 2009

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Local controllable modification of the electronic structure of carbon nanomaterials is important for the development of carbon-based nanoelectronics. By combining density-functional theory simulations with Arion-irradiation experiments and low-temperature scanning tunneling microscopy and spectroscopy ͑STM/STS͒ characterization of the irradiated samples, we study the changes in the electronic structure of single-walled carbon nanotubes due to the impacts of energetic ions. As nearly all irradiation-induced defects look as nondistinctive hillocklike features in the STM images, we compare the experimentally measured STS spectra to the computed local density of states of the most typical defects with an aim to identify the type of defects and assess their abundance and effects on the local electronic structure. We show that individual irradiationinduced defects can give rise to single and multiple peaks in the band gap of the semiconducting nanotubes and that a similar effect can be achieved when several defects are close to each other. We further study the stability of defects and their evolution during STM measurements. Our results not only shed light on the abundance of the irradiation-induced defects in carbon nanotubes and their signatures in STS spectra but also suggest a way the STM can be used for engineering the local electronic structure of defected carbon nanotubes.

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Section: E Band-gap Modifying Defectssupporting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Modifying the electronic structure of semiconducting single-walled carbon nanotubes byAr+ion irradiation

et al. 2009

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“…Here, all the CNTs had the same supercell length along the axial direction. Similar to the (8,8) CNT, the (6, 6) and (10, 10) CNTs showed the conversion from a metal to a semiconductor to a spin-polarized semiconductor by increasing the cutting length L o . The relation between the band gap and the diameter of the CNT is listed in Table II …”

Section: Computational Methods and Modelsmentioning

confidence: 84%

“…Energies were converged to 10 −5 eV, and the residual forces on all atoms were converged to below 0.02 eV/Å. The supercell for the (8,8) CNTs of 2.5 nm in length was considered for typical calculations and the distances between two adjacent CNTs were maintained at least 10Å to avoid the interactions between them. Three MonkhostPack special k -point meshes yielded ∼ 1 meV per atom convergence of the total energy.…”

Section: Computational Methods and Modelsmentioning

confidence: 99%

“…Because bare CNTs alone do not satisfy the requirements for actual applications, considerable experimental and theoretical efforts have been directed toward tailoring the electrical and mechanical properties of CNTs through various methods 5,6,7,8,9,10,11 . Among them, chemical functionalization/doping and the application of external eletric/magnetic fields are known as being practically viable approaches to tailoring the electrical properties of CNTs 5,7,12,13,14,15 .…”

Section: Introductionmentioning

confidence: 99%

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Electronic and Magnetic Properties of Partially Open Carbon Nanotubes

et al. 2009

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On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of the opening. A partially-open armchair CNT is converted from a metal to a semiconductor, and then to a spin-polarized semiconductor by increasing the length of the opening on the wall. Spin-polarized states become increasingly more stable than nonmagnetic states as the length of the opening is further increased. In addition, external electric fields or chemical modifications are usable to control the electronic and magnetic properties of the system. We show that half-metallicity may be achieved and the spin current may be controlled by external electric fields or by asymmetric functionalization of the edges of the opening. Our findings suggest that partially-open CNTs may offer unique opportunities for the future development of nanoscale electronics and spintronics. *

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1,3‐Dipolar cycloadditions of Stone–Wales defective single‐walled carbon nanotubes: A theoretical study

2013

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The presence of Stone-Wales defects in single-walled carbon nanotubes (SWNTs) not only leads to new interesting properties, but also provides opportunities for tailoring physical and chemical properties, and expands their novel potential applications. With a two-layered ONIOM method, 1,3-dipolar cycloadditions (1,3-DCs) of a series of 1,3-dipoles (azomethine ylide, nitrone, nitrile imine, nitrile ylide, nitrile oxide, and methyl azide) with Stone-Wales defective SWNTs have been investigated theoretically for the first time. The calculated results demonstrate that the bond c, rather than the previously focused central bond a, exhibits the highest chemical reactivity among the defective sites. More interestingly, bond c is even more reactive thermodynamically and kinetically than the perfect C-C bond in SWNTs, suggesting the feasibility of utilizing 1,3-DC reactions to separate and purify perfect and defective SWNTs. The reactivity order for nonequivalent bonds in defective sites is different from that of [1+2] cycloaddition, indicating that the reactivity order for nonequivalent bonds depends on the kind of the chemical reactions. Except azomethine ylide, nitrile ylide and nitrile imine are found to be good candidates for 1,3-DCs upon Stone-Wales defective SWNTs. The SW-A and SW-B defective SWNTs show different chemical reactivity toward nitrile ylide, making it possible to purify and separate the SW-A and SW-B defective SWNTs. The SWNT diameters are found to moderately influence the 1,3-DC reactivity of both perfect and Stone-Wales defective SWNTs, implying that Stone-Wales defective SWNTs with different diameter would be separated experimentally through 1,3-DC chemistry. The above 1,3-DC reactivity can be well understood in terms of the distortion/interaction theory, which means that instead of frontier molecular orbitals interaction energy, the distortion energy controls the chemical reactivity.

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Leeet al.Reply:

Cited by 84 publications

References 10 publications

Modifying the electronic structure of semiconducting single-walled carbon nanotubes byAr+ion irradiation

Modifying the electronic structure of semiconducting single-walled carbon nanotubes byAr+ion irradiation

Electronic and Magnetic Properties of Partially Open Carbon Nanotubes

1,3‐Dipolar cycloadditions of Stone–Wales defective single‐walled carbon nanotubes: A theoretical study

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