13C NMR Parameters of Disordered Carbons:Atomistic Simulations, DFT Calculations and Experimental Results
| dc.rights.license | open | en_US |
| dc.contributor.author | AMBROZIO, Alan R. | |
| hal.structure.identifier | Laboratoire des Composites Thermostructuraux [LCTS] | |
| dc.contributor.author | LEYSSALE, Jean-Marc | |
| dc.contributor.author | PELLENQ, Roland J.-M. | |
| dc.contributor.author | DE SOUZA, Fabio Arthur Leao | |
| hal.structure.identifier | Laboratoire des Composites Thermostructuraux [LCTS] | |
| dc.contributor.author | VIGNOLES, Gérard L. | |
| dc.contributor.author | SCOPEL, Wanderlã Luis | |
| dc.contributor.author | FREITAS, Jair C. C. | |
| dc.date.accessioned | 2021-07-21T12:15:31Z | |
| dc.date.available | 2021-07-21T12:15:31Z | |
| dc.date.issued | 2020-05-13 | |
| dc.identifier.issn | 1932-7447 | en_US |
| dc.identifier.uri | oai:crossref.org:10.1021/acs.jpcc.0c02921 | |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/110146 | |
| dc.description.abstractEn | The 13C NMR chemical shifts corresponding to different sites in atomistic models of disordered carbons were computed at different H contents by employing DFT calculations. Structural models were generated by molecular dynamics simulations and validated by the pair distribution functions; further bonding analyses were carried out to determine the amount of sp3 and sp2 carbons in the structures. Specifically, the obtained results allow the distinction of the chemical shifts associated with different types of carbon sites, with different hybridization states and bonded or not to a hydrogen atom. The calculated NMR spectra show excellent agreement with experimental data and are thus useful to identify local structural features of disordered carbons. | |
| dc.language.iso | EN | en_US |
| dc.rights | Attribution 3.0 United States | * |
| dc.rights.uri | http://creativecommons.org/licenses/by/3.0/us/ | * |
| dc.source | crossref | |
| dc.subject.en | Hydrocarbons | |
| dc.subject.en | Carbon | |
| dc.subject.en | Aromatic compounds | |
| dc.subject.en | Nuclear magnetic resonance spectroscopy | |
| dc.subject.en | Materials | |
| dc.title.en | 13C NMR Parameters of Disordered Carbons:Atomistic Simulations, DFT Calculations and Experimental Results | |
| dc.type | Article de revue | en_US |
| dc.identifier.doi | 10.1021/acs.jpcc.0c02921 | en_US |
| dc.subject.hal | Chimie/Matériaux | en_US |
| bordeaux.journal | Journal of Physical Chemistry C | en_US |
| bordeaux.page | 12784-12793 | en_US |
| bordeaux.volume | 124 | en_US |
| bordeaux.hal.laboratories | Laboratoire des Composites Thermo Structuraux (LCTS) - UMR 5801 | en_US |
| bordeaux.issue | 23 | en_US |
| bordeaux.institution | Université de Bordeaux | en_US |
| bordeaux.institution | CNRS | en_US |
| bordeaux.institution | CEA | en_US |
| bordeaux.peerReviewed | oui | en_US |
| bordeaux.inpress | non | en_US |
| bordeaux.import.source | dissemin | |
| hal.identifier | hal-03018518 | |
| hal.export | false | |
| workflow.import.source | dissemin | |
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