Effect of Axial Torsion on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>s</mml:mi><mml:mi>p</mml:mi></mml:math>Carbon Atomic Wires

Ravagnan, L.; Manini, Nicola; Cinquanta, Eugenio; Onida, Giovanni; Sangalli, Davide; Motta, Carlo; Devetta, M.; Bordoni, Andrea; Piseri, P.; Milani, Paolo

doi:10.1103/physrevlett.102.245502

Cited by 108 publications

(141 citation statements)

References 28 publications

Supporting

Mentioning

129

Contrasting

Order By: Relevance

“…For even-n spCCs, the CB states are energetically quite distant from the Fermi level, while odd-n spCCs exhibit a more metallic behavior, with spCC states quite close to the Fermi energy, and significant hybridization with the extended bulk states, consistently with results of Ref. [25,71].…”

Section: Electronic Propertiessupporting

confidence: 85%

“…The most intense Raman and IR frequencies are highlighted in bold. and IR absorption [25,54,55,75]. We take advantage of this pattern recognition to avoid a computationally expensive explicit evaluation of the Raman and IR intensities.…”

Section: Vibrational Spectramentioning

confidence: 99%

“…These spCCs showed weaker stability relative to the sp 2 component upon exposition to low pressure gases at room temperature [25]. spCCs have also been produced from stretched nanotubes [26].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Carbon sp chains in graphene nanoholes

Castelli¹,

Ferri²,

Onida³

et al. 2012

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

Abstract. Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well as their electronic, vibrational and magnetic properties. We adopt a fair compromise of microscopic realism with a certain level of idealization in the model configurations, and predict a number of properties susceptible to comparison with experiment.

show abstract

Section: Electronic Propertiessupporting

confidence: 85%

Section: Vibrational Spectramentioning

confidence: 99%

See 1 more Smart Citation

Carbon sp chains in graphene nanoholes

Castelli¹,

Ferri²,

Onida³

et al. 2012

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

show abstract

“…21,32 we assume that the longitudinal vibrations can be decoupled from the two transverse phonons and treated in isolation, which is justified by the non-negligible bending stiffness of carbyne. [33][34][35] (Indeed, the inclusion of transverse vibrations and dispersion does not change our conclusions, as detailed in the SI.) We used a uniform grid of 250 points in −0.4 Å ≤ b ≤ 0.4 Å, using interpolation of DFT-computed values of energy, and 6.005 a.m.u.-the reduced mass of two C atoms-for the oscillator mass.…”

mentioning

confidence: 69%

Mechanically Induced Metal–Insulator Transition in Carbyne

2014

View full text Add to dashboard Cite

First-principles calculations for carbyne under strain predict that the Peierls transition from symmetric cumulene to broken-symmetry polyyne structure is enhanced as the material is stretched. Interpretation within a simple and instructive analytical model suggests that this behavior is valid for arbitrary 1D metals. Further, numerical calculations of the anharmonic quantum vibrational structure of carbyne show that zero-point atomic vibrations alone eliminate the Peierls distortion in a mechanically free chain, preserving the cumulene symmetry. The emergence and increase of Peierls dimerization under tension then implies a qualitative transition between the two forms, which our computations place around 3% strain. Thus, zero-point vibrations and mechanical strain jointly produce a change in symmetry resulting in the transition from metallic to insulating state. In any practical realization, it is important that the effect is also chemically modulated by the choice of terminating groups. Our findings are promising for applications such as electromechanical switching and band gap tuning via strain, and besides carbyne itself, they directly extend to numerous other systems that show Peierls distortion.Carbyne-the linear allotrope of carbon-is perhaps one of the most unusual materials due to its ultimate one-atom thinness. Although carbyne is elusively hard to prepare and has been perceived as an exotic or even completely fictitious material, the development of methods to synthesize carbon chains proceeds at a steady rate, with input from both experiments and theory. 1-7 Among the most notable recent achievements, chains with length of up to 44 atoms 8 and such complex molecular machines as carbyne-based rotaxanes 9,10 have been synthesized. This progress is driven by carbyne's attractive physical properties such as unusual electrical transport 11,12 and intriguing mechanics, 13 or its large specific area. 14 Accordingly, a better theoretical understanding of this material is becoming more and more relevant. 13 It has long ago been established by the quantum chemistry community 15 that carbyne undergoes the Peierls transition [16][17][18][19] that converts it from the cumulene (=C=C=) n to the polyyne (-C≡C-) n form. Later it has been suggested that the zero-point vibrations (ZPV) may substantially affect the Peierls instability 20 and even completely eliminate the distortion in carbyne. 21 As the symmetric and broken-symmetry forms have very distinct electronic properties (metallic and insulating, respectively), this issue becomes crucial from both the fundamental physicochemical perspective and for applications in 1D conducting systems.A whole new dimension is added to the situation by the unusual effects of stretching on carbyne that we have recently found through first-principles calculations 13 (also observed experimentally after the present study had been completed. 22 ) Specifically, stretching increases the bond length alternation (BLA, defined as the difference between the long and short bonds) and the ba...

show abstract

“…Carbyne is the linear allotrope of carbon. To date, carbyne, as an object of research, leaves behind graphene by the number of works, due to its unique physical, mechanical, and chemical properties [1][2][3][4], as well as due to promising applications [5][6][7][8][9][10]. The possibility of realization of these unusual functional properties is significantly depending on the strength and elasticity of carbyne.…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of carbyne: experiment and simulations

Котречко¹,

Mikhaĭlovskij²,

Mazilova³

et al. 2016

Nano Online

View full text Add to dashboard Cite

The results of the high-field technique for obtaining and testing the carbyne strength in situ are presented. By using molecular dynamics simulation and ab initio calculations, a comprehensive analysis of the results is executed. High-field technique for experimental measurement of the carbyne strength in situ is briefly described. It is shown that the technique used gives a lower estimation for strength of carbyne, which equals 251 GPa at T = 77 K. This value is close to the strength 7.85 nN (250 GPa) of contact atomic bond between carbyne and graphene sheet, from which the monatomic chain is pulled. The strength of carbyne itself is determined by strength of an edge atomic bond and it is ≈ 12.35 nN (393 GPa) at T = 0 K. For carbynes containing more than 10 to 12 atoms, the coefficient of elasticity (k Y = 145.40 nN) and the elastic modulus (Y = 4631 GPa) are ascertain.

show abstract

Effect of Axial Torsion onspCarbon Atomic Wires

Cited by 108 publications

References 28 publications

Carbon sp chains in graphene nanoholes

Carbon sp chains in graphene nanoholes

Mechanically Induced Metal–Insulator Transition in Carbyne

Mechanical properties of carbyne: experiment and simulations

Contact Info

Product

Resources

About