Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion

Todorov, Petar D.; Jenneskens, Leonardus W.; Lenthe, Joop H. van

doi:10.1063/1.3282331

Cited by 14 publications

(15 citation statements)

References 15 publications

(28 reference statements)

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“…These features can be assigned to A 1g and E 2g phonons, in good agreement with ref. 62 For the case of infinite ideal graphene, only the E 2g zone center phonon is allowed by the selection rules and therefore only the G mode is usually observed in the Raman spectra of the high-quality graphene. The activation of the A 1 g zone-boundary mode (equivalent to the D band) is associated with the relaxation of the k = 0 Raman selection rule due to disorder in the graphene sheet 63 .…”

Section: Resultsmentioning

confidence: 99%

On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

Shtepliuk

Caffrey

Iakimov

et al. 2017

Sci Rep

116

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The promise of graphene and its derivatives as next generation sensors for real-time detection of toxic heavy metals (HM) requires a clear understanding of behavior of these metals on the graphene surface and response of the graphene to adsorption events. Our calculations herein were focused on the investigation of the interaction between three HMs, namely Cd, Hg and Pb, with graphene quantum dots (GQDs). We determine binding energies and heights of both neutral and charged HM ions on these GQDs. The results show that the adsorption energy of donor-like physisorbed neutral Pb atoms is larger than that of either Cd or Hg. In contrast to the donor-like behavior of elemental HMs, the chemisorbed charged HM species act as typical acceptors. The energy barriers to migration of the neutral adatoms on GQDs are also estimated. In addition, we show how the substitution of a carbon atom by a HM adatom changes the geometric structure of GQDs and hence their electronic and vibrational properties. UV-visible absorption spectra of HM-adsorbed GQDs vary with the size and shape of the GQD. Based on our results, we suggest a route towards the development of a graphene-based sensing platform for the optical detection of toxic HMs.

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Section: Resultsmentioning

confidence: 99%

On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

Shtepliuk

Caffrey

Iakimov

et al. 2017

Sci Rep

116

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“…The coronene molecule that has high symmetry D 6h has been studied by many workers 2–4. There are works devoted to the investigation of coronene vibrational properties that is also connected to the astrophysical investigation of the universe 5–7. It has been shown, for example, that the peculiarities occurring in the spectra under investigation are caused by molecular symmetry violation 7.…”

Section: Introductionmentioning

confidence: 99%

“…There are works devoted to the investigation of coronene vibrational properties that is also connected to the astrophysical investigation of the universe 5–7. It has been shown, for example, that the peculiarities occurring in the spectra under investigation are caused by molecular symmetry violation 7. Coronene is also of interest to materials scientists who see it as the smallest possible unit, benzene excepted, of graphene and graphitic materials, which are now being keenly researched as future molecular‐scale electronics components 8.…”

Section: Introductionmentioning

confidence: 99%

Properties of crystalline coronene: Dispersion forces leading to a larger van der Waals radius for carbon

Fedorov

Zhuravlev

Berveno

2012

Physica Status Solidi (b)

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We investigated the electronic structure of crystalline coronene within the framework of the dispersion corrected density‐functional theory (DFT‐D). We use the DFT‐D2 and DFT‐D3 methods. Utilization of the DFT‐D3 leads to a correct account of the dispersion forces, which results in a good agreement of the computed lattice parameters and cohesive energy. In the framework of DFT‐D3 the cohesive energy of crystalline coronene is 1.483 eV. Computed lattice constants and cohesive energy show good agreement with experimental data if larger van der Waals (vdW) radius for carbon is used. Based on the relaxed crystal structures, we have computed the band structure, total and deformation electron density.

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“…2 from ref. 14) at 2 K that is a third the intensity of the expected 0-phonon band for the γ-polymorph. This band sits to the lower energy side, which would be expected from a greater overlap of the π-orbitals; precisely what is seen in the crystal structure of β-coronene.…”

Section: Resultsmentioning

confidence: 85%

“…Computationally, Density Functional Theory (DFT) has long made use of this predictability in order to calculate various physical parameters such as the cohesive energy, equilibrium cell volume, total electron density and electronic band structure of crystalline coronene10. These data also guide further experiments and predict results in fields as diverse as molecular electronics11, organic superconductors12 and astrophysics1314. One reason for the high confidence in the observation and prediction of coronene’s properties was the fact that in the solid state, coronene exhibited no polymorphism.…”

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confidence: 99%

Low temperature magneto-morphological characterisation of coronene and the resolution of previously observed unexplained phenomena

Potticary

Boston

Vella‐Żarb

et al. 2016

Sci Rep

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The polyaromatic hydrocarbon coronene has been the molecule of choice for understanding the physical properties of graphene for over a decade. The modelling of the latter by the former was considered to be valid, as since it was first synthesised in 1932, the physical behaviour of coronene has been determined extremely accurately. We recently discovered however, an unforeseen polymorph of coronene, which exists as an enantiotrope with the previously observed crystal structure. Using low-temperature magnetisation and crystallographic measurements, we show here for the first time that the electronic and magnetic properties of coronene depend directly on the temperature at which it is observed, with hysteretic behaviour exhibited between 300 K and 100 K. Furthermore we determine that this behaviour is a direct result of the appearance and disappearance of the newly-discovered polymorph during thermal cycling. Our results not only highlight the need for theoretical models of graphene to take into account this anomalous behaviour at low temperatures, but also explain puzzling experimental observations of coronene dating back over 40 years.

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Assignment of phantom bands in the solid-state infrared and Raman spectra of coronene: The importance of a minute out-of-plane distortion

Cited by 14 publications

References 15 publications

On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

Properties of crystalline coronene: Dispersion forces leading to a larger van der Waals radius for carbon

Low temperature magneto-morphological characterisation of coronene and the resolution of previously observed unexplained phenomena

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