Quantum chemical modeling of infrared and Raman activities in lithium-doped amorphous carbon nanostructures: hexa-peri-hexabenzocoronene as a model for hydrogen-rich carbon materials

Brancolini, Giorgia; Negri, Fabrizia

doi:10.1016/j.carbon.2003.12.016

Cited by 12 publications

(8 citation statements)

References 13 publications

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“…Such a configuration seems to be typical for aromatic systems and is generally observed for polycyclic aromatic hydrocarbons. 40,41,52 Finally, in the second asymmetric structure found in this study (structure II, Figure 3c), one lithium atom is bound to a nitrogen atom and the second lithium atom forms a bridge between the same nitrogen atom and the adjacent carbon atom on the central phenyl ring. The two lithium atoms in this structure are 3.51 Å apart.…”

Section: Modeling Of Pristine Andmentioning

confidence: 58%

Lithium Intercalation of Phenyl-Capped Aniline Dimers: A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations

et al. 2006

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Structural and electronic properties of pristine and lithium-intercalated, phenyl-capped aniline dimers as a model for the lithium-polyaniline system have been studied by photoelectron spectroscopy and quantum chemical calculations. It was found that the electronic structure of reduced and oxidized forms of oligoanilines is only weakly affected by isomerism. Upon intercalation, charge transfer from the Li-atoms is remarkable and highly localized at N-atomic sites, where configurations are energetically favored in which both N atoms of the dimers are bound to Li atoms. Conversion of nitrogen sites is different for the two forms of aniline dimers and incomplete up to high intercalation levels, indicating a pronounced role of solid-state effects in the formation of such compounds.

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Section: Modeling Of Pristine Andmentioning

confidence: 58%

Lithium Intercalation of Phenyl-Capped Aniline Dimers: A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations

et al. 2006

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“…They exhibited photocarrrier dynamics in HBC nanotubes, displaying the recombination rate constants of the singlet and triplet electron‐hole pairs as the 1.5×10 8 and 1.2×10 8 s −1 , respectively [286] . The effect of lithium doping in HBC‐based nanometric graphene sheet was realized to perturb the atomic and electronic structure of graphene sheet [287] . A few further studies were made for the photoconductivity of coassembled nanotubes consisting of an amphiphilic peri‐ HBC and another HBC derivative, embedded with an electron‐accepting trinitrofluorenone moiety.…”

Section: Resultsmentioning

confidence: 99%

Coronenes, Benzocoronenes and Beyond: Modern Aspects of Their Syntheses, Properties, and Applications

Kumar

Tao

2021

Chemistry An Asian Journal

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In recent years, a variety of new designs of coronene‐based polycyclic aromatic hydrocarbons (PAHs) with diverse functions have emerged to serve as complementary materials in organic chemistry and materials chemistry. In the present review, we highlight the modern aspects of syntheses related to or different from the strategies used in the early era of coronene research. Systematic extension and expansion of coronene backbones to wide categories of angular PAHs are covered. The substitution and extension of coronene architectures, by incorporating functional groups and by fusing small and large conjugated units, advatangeously enrich their photophysical, electrochemical, self‐assembling, and other properties, of which are discussed to demostrate their impact in materials chemistry. While the highly symmetric coronenes, tribenzocoronenes and hexabenzocoronenes conceived wide potential in charge‐transporting, electroluminescent, sensing, and other applications, other related derivatives such as dibenzo, tetrabenzo and pentabenzocoronenes also displayed their potentials as exemplified by their use as charge‐conduction channel in transistor application.

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“…Pyrolyzed materials like TR21B showed very large lithium uptake; [3] additionally, theoretical calculations [17] have shown that Li binds preferentially to PAH's edges. Carbon radical defects, probably localized at the zig-zag edge sites of carbon materials, could be relevant for lithium uptake and could have a substantial impact on Li-ion batteries or on graphene electronic properties.…”

Section: Resultsmentioning

confidence: 99%

Probing the paramagnetic interactions between the unpaired electronic spins of carbon atoms and the nuclear spins of hydrogen molecules with Raman spectroscopy

Centrone

2011

J Raman Spectroscopy

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Carbon materials typically have a high density of unpaired electronic spins but the exact nature of the defect sites that give rise to their magnetic properties are not yet well understood. In this work, the paramagnetic interactions between the unpaired electronic spins of carbon atoms and the nuclear spins of hydrogen molecules were probed with Raman spectroscopy by monitoring the relative population of H 2 rotational states. For H 2 , the symmetries of nuclear spin and rotational wave functions are correlated. Because of the weak interactions between H 2 nuclear spins, the transitions between odd and even rotational states are normally hindered. The magnetic field generated by unpaired electronic spins relaxes the selection rules and promotes transitions between H 2 rotational levels of different symmetry. This affects the rotational levels' relaxation kinetics toward equilibrium and makes H 2 molecules useful to study unpaired electrons in paramagnetic materials. It is suggested that simultaneous electron paramagnetic resonance and Raman measurements on carbon materials interacting with hydrogen molecules could result in a better understanding of the nature of paramagnetic defects in carbon materials, which could have a substantial impact on Li-ion batteries or for understanding the graphene electronic properties.

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Quantum chemical modeling of infrared and Raman activities in lithium-doped amorphous carbon nanostructures: hexa-peri-hexabenzocoronene as a model for hydrogen-rich carbon materials

Cited by 12 publications

References 13 publications

Lithium Intercalation of Phenyl-Capped Aniline Dimers: A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations

Lithium Intercalation of Phenyl-Capped Aniline Dimers: A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations

Coronenes, Benzocoronenes and Beyond: Modern Aspects of Their Syntheses, Properties, and Applications

Probing the paramagnetic interactions between the unpaired electronic spins of carbon atoms and the nuclear spins of hydrogen molecules with Raman spectroscopy

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