Electronic structure, energetics and geometric structure of carbon nanotubes: A density-functional study

Akai, Yoshio; Saito, Susumu

doi:10.1016/j.physe.2005.06.026

Cited by 55 publications

(45 citation statements)

References 13 publications

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“…The obtained formation energy in units of kcal/mol can be expressed in the form 1.8/d 2 , where d (nm) is the diameter of SWCNTs, consistent with the previous detailed DFT investigation of chiral CNTs. 20 The band gap E g is smaller than the empirical value; 21 E g values obtained using DFT are well-known to be smaller than those determined experimentally. The ratios, however, range from 0.72 to 0.75, showing good qualitative agreement.…”

Section: ■ Computational Methods and Modelsmentioning

confidence: 87%

Ab Initio Study on Oxygen Doping of (5,4), (6,4), (6,5), and (8,6) Carbon Nanotubes

Ohfuchi

2015

J. Phys. Chem. C

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Oxygen doping of single-wall carbon nanotubes (SWCNTs) exposed to ozone and light has attracted attention because of their greater luminescence quantum yield than that of pristine CNTs. The luminescence at E 11 *, which is red-shifted from E 11 for pristine CNTs, originating from the oxidation appears to be also observed for small-diameter CNTs in chirality separation experiments without a particular oxidation treatment. To understand this phenomenon, we performed ab initio calculations for the adsorption of oxygen molecules (O 2 ) onto realistic models of chiral CNTs. We found that the energy barrier from the physisorption of O 2 to the chemisorption is lower than that of the reverse reaction for (6,4) nanotubes, whereas the relation is opposite for (8,6) nanotubes, consistent with the distinct luminescence peak at E 11 * observed for (6,4) nanotubes and with the lack of a pronounced luminescence peak for larger-diameter (8,6) nanotubes in the chirality separation experiments. As also proposed for ozone oxidation, one of the final products was found to be the isolated ether structure, whose ground state band gap is slightly narrower than that of pristine CNTs.

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Section: ■ Computational Methods and Modelsmentioning

confidence: 87%

Ab Initio Study on Oxygen Doping of (5,4), (6,4), (6,5), and (8,6) Carbon Nanotubes

Ohfuchi

2015

J. Phys. Chem. C

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“…[37] for further details). The experimental curve, collected on a non-wrapped section of the nanotube is compared with the literature available LDOS theoretical curve [38]. It must be noticed that since the LDOS is centered on the 0 V value, no trace of charge transfer can be observed between the nanotube and substrate HOPG.…”

Section: Nanoscale Investigation: Stm and Stsmentioning

confidence: 99%

Microscopic and Spectroscopic Investigation of Poly(3-hexylthiophene) Interaction with Carbon Nanotubes

et al. 2011

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Abstract:The inclusion of carbon nanotubes in polymer matrix has been proposed to enhance the polymer's physical and electrical properties. In this study, microscopic and spectroscopic techniques are used to investigate the interaction between poly(3-hexylthiophene) (P3HT) and nanotubes and the reciprocal modification of physical properties. The presence of P3HT-covered nanotubes dispersed in the polymer matrix has been observed by atomic force microscopy and transmission electron microscopy. Then, the modification of P3HT optical properties due to nanotube inclusion has been evidenced with spectroscopic techniques like absorption and Raman spectroscopy. The study is completed with detailed nanoscale analysis by scanning probe techniques. The ordered self assembly of polymer adhering on the nanotube is unveiled by showing an example of helical wrapping of P3HT. Scanning tunneling spectroscopy study provides information on the electronic structure of nanotube-polymer assembly, revealing the charge transfer from P3HT to the nanotube.

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“…[49] In a similar manner, the K-C potential has been used to determine the interlayer potential of double-walled carbon nanotubes and it is found that for a given set of chiral indices (n,m) of the inner tube, the optimum outer tube is described by the chiral indices (n+9, m) or (n+10, m). [50] As a consequence, the most probable chiral indices for the inner shell of the double-walled carbon nanotube studied in this paper would be (11,9) and (11,10) whose properties, extracted from the work of Akai and Saito, [51] are reported in Table 1.…”

mentioning

confidence: 92%

The Inner Shell Influence on the Electronic Structure of Double‐Walled Carbon Nanotubes

et al. 2007

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Electronic structure, energetics and geometric structure of carbon nanotubes: A density-functional study

Cited by 55 publications

References 13 publications

Ab Initio Study on Oxygen Doping of (5,4), (6,4), (6,5), and (8,6) Carbon Nanotubes

Ab Initio Study on Oxygen Doping of (5,4), (6,4), (6,5), and (8,6) Carbon Nanotubes

Microscopic and Spectroscopic Investigation of Poly(3-hexylthiophene) Interaction with Carbon Nanotubes

The Inner Shell Influence on the Electronic Structure of Double‐Walled Carbon Nanotubes

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