Hydrogen interaction with fullerenes: From C<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>20</mml:mn></mml:msub></mml:math>to graphene

Vehviläinen, Timo; Ganchenkova, Mariya G.; Oikkonen, L. E.; Nieminen, Risto M.

doi:10.1103/physrevb.84.085447

Cited by 26 publications

(20 citation statements)

References 40 publications

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“…The binding energy of H to C 60 + (3.29 eV) obtained with ωB97X-D is 0.22 eV higher than the one obtained with PBE0. The H-C 60 binding energy (2.16 eV) is in good agreement with a value reported by Vehvilainen et al 45 who obtained 2.01 eV in a DFT calculation using the PBE functional and a plane wave basis set.…”

Section: Results Of Ab Initio Calculationssupporting

confidence: 90%

“…The energetically lowest isomer of H 2 C 60 + is the one labeled "1a,1b" in the study of neutral H 2 C 60 by Henderson et al 46 Vehvilainen et al 45 calculated a very large barrier of 3.7 eV between the physi-and chemisorbed states of the neutral system and an exothermicity of only 0.6 eV for chemisorption. Next, the physisorbed systems (H 2 )C 60 and (H 2 )C 60 + will be discussed.…”

Section: Results Of Ab Initio Calculationsmentioning

confidence: 99%

“…53 It is reasonable that our result for C 60 is less than values for single-walled nanotubes and graphene because of the stronger curvature of the C 60 . 45,54 In order to estimate the influence of zero-point vibrations on the physisorption energies the potential energy curve for (H 2 )C 60 + was calculated; it is depicted in Figure 5 together with its five bound vibrational levels that are eigenstates to the radial Schrödinger equation with reduced mass 3664.5 a.u. With this approximation for the zero-point energy (which neglects all other possible vibrational degrees of freedom) the physisorption energy is reduced from 57 to 46 meV.…”

Section: Results Of Ab Initio Calculationsmentioning

confidence: 99%

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Adsorption of hydrogen on neutral and charged fullerene: Experiment and theory

Kaiser

Leidlmair

Bartl

et al. 2013

The Journal of Chemical Physics

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu The Journal of Chemical Physics 132, 154104 (2010) Helium droplets are doped with fullerenes (either C 60 or C 70 ) and hydrogen (H 2 or D 2 ) and investigated by high-resolution mass spectrometry. In addition to pure helium and hydrogen cluster ions, hydrogen-fullerene complexes are observed upon electron ionization. The composition of the main ion series is (H 2 ) n HC m + where m = 60 or 70. Another series of even-numbered ions, (H 2 ) n C m + , is slightly weaker in stark contrast to pure hydrogen cluster ions for which the even-numbered series (H 2 ) n + is barely detectable. The ion series (H 2 ) n HC m + and (H 2 ) n C m + exhibit abrupt drops in ion abundance at n = 32 for C 60 and 37 for C 70 , indicating formation of an energetically favorable commensurate phase, with each face of the fullerene ion being covered by one adsorbate molecule. However, the first solvation layer is not complete until a total of 49 H 2 are adsorbed on C 60 + ; the corresponding value for C 70 + is 51. Surprisingly, these values do not exhibit a hydrogen-deuterium isotope effect even though the isotope effect for H 2 /D 2 adsorbates on graphite exceeds 6%. We also observe doubly charged fullerene-deuterium clusters; they, too, exhibit abrupt drops in ion abundance at n = 32 and 37 for C 60 and C 70 , respectively. The findings imply that the charge is localized on the fullerene, stabilizing the system against charge separation. Density functional calculations for C 60 -hydrogen complexes with up to five hydrogen atoms provide insight into the experimental findings and the structure of the ions. The binding energy of physisorbed H 2 is 57 meV for H 2 C 60 + and (H 2 ) 2 C 60 + , and slightly above 70 meV for H 2 HC 60 + and (H 2 ) 2 HC 60 + . The lone hydrogen in the odd-numbered complexes is covalently bound atop a carbon atom but a large barrier of 1.69 eV impedes chemisorption of the H 2 molecules. Calculations for neutral and doubly charged complexes are presented as well.

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Section: Results Of Ab Initio Calculationssupporting

confidence: 90%

Section: Results Of Ab Initio Calculationsmentioning

confidence: 99%

Section: Results Of Ab Initio Calculationsmentioning

confidence: 99%

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Adsorption of hydrogen on neutral and charged fullerene: Experiment and theory

Kaiser

Leidlmair

Bartl

et al. 2013

The Journal of Chemical Physics

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“…Adsorption of hydrogen or methane on pristine or functionalized fullerenes has already been subject to several theoretical studies 3, 14–22. Our group computed a value of 49.5 meV for hydrogen adsorbed on pristine, isolated C 60 by using the ωB97X-D functional without zero-point correction; the value decreased to 37.5 meV for the PBE0 functional.…”

Section: Introductionmentioning

confidence: 97%

Methane Adsorption on Aggregates of Fullerenes: Site‐Selective Storage Capacities and Adsorption Energies

et al. 2013

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Methane adsorption on positively charged aggregates of C60 is investigated by both mass spectrometry and computer simulations. Calculated adsorption energies of 118–281 meV are in the optimal range for high-density storage of natural gas. Groove sites, dimple sites, and the first complete adsorption shells are identified experimentally and confirmed by molecular dynamics simulations, using a newly developed force field for methane–methane and fullerene–methane interaction. The effects of corrugation and curvature are discussed and compared with data for adsorption on graphite, graphene, and carbon nanotubes.

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“…They can be used as a clean energy storage (e.g., hydrogen storage 53 ). The high sublimation energies of fullerenes can make them attractive candidates as rapid coolant 54 for astronauts.…”

Section: Introductionmentioning

confidence: 99%

Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

Tao

Tian

et al. 2016

Phys. Rev. B

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Long-range van der Waals (vdW) interaction is critically important for intermolecular interactions in molecular complexes and solids. However, accurate modeling of vdW coefficients presents a great challenge for nanostructures, in particular for fullerene clusters, which have huge vdW coefficients but also display very strong nonadditivity. In this work, we calculate the coefficients between fullerenes, fullerene and sodium clusters, and fullerene and alkali atoms, with the hollow-sphere model within the modified single-frequency approximation (MSFA). In the MSFA, we assume that the electron density is uniform in a molecule, and that only valence electrons in the outmost subshell of atoms contribute. The input to the model is the static multipole polarizability, which provides a sharp cutoff for the plasmon contribution outside the effective van der Waals radius. We find that the model can generate C6 in excellent agreement with expensive wave function-based ab initio calculations, with a mean absolute relative error of only 3%, without suffering size-dependent error. We show that the nonadditivities of the coefficients C6 between fullerenes and C60 and sodium clusters Nan revealed by the model agree remarkably well with those based on the accurate reference values. The great flexibility, simplicity, and high accuracy make the model particularly suitable for the study of the nonadditivity of vdW coefficients between nanostructures, advancing the development of better vdW corrections.

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Hydrogen interaction with fullerenes: From C20to graphene

Cited by 26 publications

References 40 publications

Adsorption of hydrogen on neutral and charged fullerene: Experiment and theory

Adsorption of hydrogen on neutral and charged fullerene: Experiment and theory

Methane Adsorption on Aggregates of Fullerenes: Site‐Selective Storage Capacities and Adsorption Energies

Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

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