Vibrational spectrum and electronic structure of C60-fullerene in an external electric field

Tuchin, A. V.; Bityutskaya, L. A.; Bormontov, E. N.

doi:10.1140/epjd/e2015-50440-2

Cited by 16 publications

(5 citation statements)

References 47 publications

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“…The choice of the method and basis set we have used is tested by obtaining the equilibrium geometry and vibrational frequencies of C 60 . From table A1 in appendix we see that the calculated vibrational frequencies compare well with the earlier experimental [32] and theoretical [33] results. Using this obtained optimized structure of the C 60, potential energy scan is performed by varying radial distance of the H atom from 1 a.u.…”

Section: Methodssupporting

confidence: 84%

A theoretical investigation of elastic scattering of H atom by C₆₀ and Kr@C₆₀

Dubey¹,

Agrawal²,

Rao³

et al. 2019

J. Phys. B: At. Mol. Opt. Phys.

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We report an extensive study of cross section, phase shift and time delay for H–Kr@C60 elastic scattering. To demonstrate the effect of encapsulation, we extend this study to H–C60 elastic scattering also. Interaction potential is calculated using density functional theory for the scattering through both hexagonal and pentagonal rings of bare C60 and Kr@C60. The interaction potential for H–C60 is a double-humped barrier. In H–Kr@C60 case, this interaction has an additional huge core repulsive region near the center of C60, which is due to presence of the encapsulated atom. The scattering cross section exhibits glory oscillations and resonances, which are qualitatively different for the scattering through pentagonal and hexagonal rings of C60. The observed resonances arise due to combined effect of centrifugal and C60 potential barrier. We notice bunching of phase shifts for even–even and odd–odd ℓ partial waves in H–C60 scattering, consequently this happens in all measured scattering observables. The presence of the confined atom eliminates this phase bunching; therefore, H–Kr@C60 scattering rather gives well-organized and sequential placement of resonances in order of ℓ values.

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Section: Methodssupporting

confidence: 84%

A theoretical investigation of elastic scattering of H atom by C₆₀ and Kr@C₆₀

Dubey¹,

Agrawal²,

Rao³

et al. 2019

J. Phys. B: At. Mol. Opt. Phys.

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“…The linear variation of the vibrational frequencies could be associated with the Stark effect . However, the conventional Stark effect in C 60 is expected to have a minor impact within the range of the applied bias voltage . We note that, in the STM junction, the nonclassical Stark effect through ground-state charge transfer between the molecule and the tip might lead to a large bias dependence of the frequency shift. , …”

Section: Resultsmentioning

confidence: 80%

“…32 However, the conventional Stark effect in C 60 is expected to have a minor impact within the range of the applied bias voltage. 33 We note that, in the STM junction, the nonclassical Stark effect through ground-state charge transfer between the molecule and the tip might lead to a large bias dependence of the frequency shift. 34,35 Anti-Stokes peaks result from Raman scattering by vibrationally excited states.…”

Section: Resultsmentioning

confidence: 84%

Joule Heating in Single-Molecule Point Contacts Studied by Tip-Enhanced Raman Spectroscopy

2022

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Heating and cooling in current-carrying molecular junctions is a crucial issue in molecular electronics. The microscopic mechanism involves complex factors such as energy inputs, molecular properties, electrode materials, and molecule–electrode coupling. To gain an in-depth understanding, it is a desired experiment to assess vibrational population that represents the energy distribution stored within the molecule. Here, we demonstrate the direct observation of vibrational heating in a single C60 molecule by means of tip-enhanced Raman spectroscopy (TERS). The heating of respective vibrational modes is monitored by anti-Stokes Raman scattering in the TERS spectra. The precise control of the gap distance in the single-molecule junction allows us to reveal a qualitatively different heating mechanism in distinct electron transport regimes, namely, the tunneling and single-molecule point contact (SMPC) regimes. Strong Joule heating via inelastic electron–vibration scattering occurs in the SMPC regime, whereas optical heating is predominant in the tunneling regime. The strong Joule heating at the SMPC also leads to a pronounced red shift of the Raman peak position and line width broadening. Furthermore, by examining the SMPC with several types of contact surfaces, we show that the heating efficiency is related to the current density at the SMPC and the vibrational dissipation channels into the electrode.

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“…This level of theory widely used for the investigation of the electronic structure of carbon nanomaterials at its ground and excited states and allows to achieve a good agreement of the calculated energy gap, ionization potential, electron affinity with experimental data [11,[27][28][29]. …”

Section: Computational Detailsmentioning

confidence: 93%

Spin-dependent energy gap oscillations in the ultra-short carbon nanotube (5, 5)

Tuchin¹,

Попов²,

Glushkov³

et al. 2015

J. Phys.: Conf. Ser.

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Abstract.Results of the numerical simulation of an electronic structure of an ultrashort singlewalled carbon nanotube (5, 5) at singlet and triplet states were presented. An antiphase energy gap oscillation on the length of the ultrashort nanotube (5, 5) at singlet and triplet states was revealed. It was found that the ground state of the nanotube is singlet, herewith the energy of the singlet-triplet transition corresponds to the energy value of visible and IR-radiation.

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Vibrational spectrum and electronic structure of C60-fullerene in an external electric field

Cited by 16 publications

References 47 publications

A theoretical investigation of elastic scattering of H atom by C₆₀ and Kr@C₆₀

A theoretical investigation of elastic scattering of H atom by C₆₀ and Kr@C₆₀

Joule Heating in Single-Molecule Point Contacts Studied by Tip-Enhanced Raman Spectroscopy

Spin-dependent energy gap oscillations in the ultra-short carbon nanotube (5, 5)

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Vibrational spectrum and electronic structure of C60-fullerene in an external electric field

Cited by 16 publications

References 47 publications

A theoretical investigation of elastic scattering of H atom by C60 and Kr@C60

A theoretical investigation of elastic scattering of H atom by C60 and Kr@C60

Joule Heating in Single-Molecule Point Contacts Studied by Tip-Enhanced Raman Spectroscopy

Spin-dependent energy gap oscillations in the ultra-short carbon nanotube (5, 5)

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A theoretical investigation of elastic scattering of H atom by C₆₀ and Kr@C₆₀

A theoretical investigation of elastic scattering of H atom by C₆₀ and Kr@C₆₀