Geometry Dependence of Electronic and Energetic Properties of One-Dimensional Peanut-Shaped Fullerene Polymers

Noda, Yusuke; Ono, Shota; Ohno, Kaoru

doi:10.1021/jp512451u

Cited by 13 publications

(18 citation statements)

References 26 publications

(32 reference statements)

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“…We performed first principles calculations to obtain the energetically stable atomic models for the 1D C 60 polymer [36][37][38] . Our simulations are initiated by setting the T3 model 39 , a semiconducting 1D C 60 polymer with energy gap ∼ 1.17 eV.…”

Section: A Stable Atomistic Configurationmentioning

confidence: 99%

“…The electronic energy dispersion and DOS derived from the two models are shown in the lower panels in Figs.1 (FP6L) and 2 (FP5N). 36 In both figures, the Fermi energy is indicated by the dashed horizontal lines. Because of the existence of dispersion curves that cross the Fermi level, metallic conduction is expected for the both models.…”

Section: B Energy Dispersion Near the Fermi Levelmentioning

confidence: 99%

“…To resolve the problem, it is dispensable to apply a multichannel-based TLL theory 35 incorporated with precise information of energetically stable atomic structure of the 1D C 60 polymers. 36 In the present work, we extend a conventional bosonization theory to be applicable to 1D systems endowed with multichannel electronic conduction bands. The theory we have developed yields a closed form solution for the LDOS both under the edge-contact and bulk-contact conditions, thus allowing us to describe the TLL behavior of the 1D C 60 polymers in a quantitative manner.…”

Section: Introductionmentioning

confidence: 99%

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Tomonaga-Luttinger liquid theory for metallic fullurene polymers

et al. 2016

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We investigate the low energy behavior of local density of states in metallic C$_{60}$ polymers theoretically. The multichannel bosonization method is applied to electronic band structures evaluated from first principles calculation, by which the effects of electronic correlation and nanoscale corrugation in the atomic configuration are fully taken into account. We obtain a closed-form expression for the power law anomalies in the local density of states, which successfully describes the experimental observation on the \fu polymers in a quantitative manner. An important implication from the closed-form solution is the existence of an experimentally unobserved crossover at nearly a hundred milli-electron volts, beyond which the power law exponent of the \fu polymers should change significantly.Comment: 10 pages, 9 figure

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Section: A Stable Atomistic Configurationmentioning

confidence: 99%

Section: B Energy Dispersion Near the Fermi Levelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Tomonaga-Luttinger liquid theory for metallic fullurene polymers

et al. 2016

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“…Recently, more than 50 types of the 1DFPs have been proposed through density-functional theory calculations. 17 Depending on the geometry of the coalesced region, the electronic band structure in the 1DFPs shows a gapless property or a finite band gap. However, the phonon band structure, related to the dynamical stability, of the 1DFPs has not been investigated.…”

Section: Introductionmentioning

confidence: 99%

Dynamical stability and low-temperature lattice specific heat of one-dimensional fullerene polymers

Shimizu

Ono

2018

Chemical Physics Letters

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We theoretically investigate the dynamical stability of one-dimensional fullerene polymers by computing the phonon dispersion relations within the atomistic approach. We find that only seven models among 54 models proposed previously [J. Phys. Chem. A 119, 3048 (2015)] are dynamically stable. We show that the low temperature specific heat of them is proportional to the square root of the temperature in a wider range of temperature compared to the case of single-walled carbon nanotubes.

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“…13 Alternatively, GAP can be copolymerized with BAMO to form new bifunctional polymers with improved mechanical strength.…”

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confidence: 99%

Novel nitrogen-rich energetic macromolecules based on 3,6-dihydrazinyl-1,2,4,5-tetrazine

et al. 2015

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Nitrogen-rich energetic macromolecules were synthesized by reacting dihydrazinyl-1,2,4,5-tetrazine (DHTz) with various diisocyanates. It has been shown that polymerization or cyclization reactions could take place depending on solvent systems and reaction conditions. The formed macrocycles and polymers were comprehensively characterized by IR, NMR, high resolution MS and SEM, while the thermal stability was studied by DSC. The energetic properties of our new compounds were investigated by bomb calorimetry, along with calculations using the EXPLO-5 code. It was found that macrocycle C-DHTZ-TM and corresponding polymer P-DHTZ-TM prepared on a basis of DHTZ and tetramethylene diisocyanate have larger heats of combustion than RDX, GAP and polyGLYN. C-DHTZ-TM has a comparable density and larger detonation velocity than TNT. The nitrogen content of C-DHTZ-TM and P-DHTZ-TM is larger than 47%. The thermal stability of DHTz-based energetic macromolecules was found to be higher than currently used energetic polymers including GAP, polyNIMMO and polyGLYN.The ADN based compositions bonded by 60% (by weight) of P-DHTZ-HM and P-DHTZ-MB polymers have higher theoretical specific impulse than that bonded by polyGLYN. Therefore, our new compounds could be promising ingredients as energetic binders or fillers. Moreover, all of the macrocycles have potential to be used as energetic gelators in gel propellants.

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Geometry Dependence of Electronic and Energetic Properties of One-Dimensional Peanut-Shaped Fullerene Polymers

Cited by 13 publications

References 26 publications

Tomonaga-Luttinger liquid theory for metallic fullurene polymers

Tomonaga-Luttinger liquid theory for metallic fullurene polymers

Dynamical stability and low-temperature lattice specific heat of one-dimensional fullerene polymers

Novel nitrogen-rich energetic macromolecules based on 3,6-dihydrazinyl-1,2,4,5-tetrazine

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