Predicting the structure configuration and Raman analysis of caffeine molecules encapsulated into single-walled carbon nanotubes: Evidence for charge transfer

dc.contributor.authorChenouf, Jamal
dc.contributor.authorBoutahir, Mourad
dc.contributor.authorMejia-Lopez, Jose
dc.contributor.authorRahmani, Abdelhai
dc.contributor.authorFakrach, Brahim
dc.contributor.authorChadli, Hassane
dc.contributor.authorRahmani, Abdelali
dc.date.accessioned2025-01-20T21:10:15Z
dc.date.available2025-01-20T21:10:15Z
dc.date.issued2022
dc.description.abstractA new hybrid nano-system constituted of a single-walled carbon nanotube (SWNT) filled by caffeine (Caff) molecule(s) is proposed as a potential candidate for organic solar cells. The stability of this hybrid system with either a single or two Caff molecule(s) encapsulated into SWNTs has been investigated. In particular, the optimal SWNT diameter is discussed for each configuration. Raman spectra have been calculated using an approach combining the density functional theory, molecular mechanics, bond polarizability model and the spectral moment's method. We have analyzed the influence of the nanoconfinement on the Raman-active modes of Caff molecule and those of SWNT. The analysis of the nanoconfinement effect on the Raman active modes of Caff molecules and those of SWNTs (radial breathing mode (RBM) and tangential mode (TM)) confirm the structural stability and indicate an evidence for a charge transfer between the Caff molecules and the nanotubes.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.solener.2021.11.073
dc.identifier.eissn1471-1257
dc.identifier.issn0038-092X
dc.identifier.urihttps://doi.org/10.1016/j.solener.2021.11.073
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/93571
dc.identifier.wosidWOS:000768764000003
dc.language.isoen
dc.pagina.final211
dc.pagina.inicio204
dc.revistaSolar energy
dc.rightsacceso restringido
dc.subjectSWNTs
dc.subjectCharge transfer
dc.subjectOrganic solar cells
dc.titlePredicting the structure configuration and Raman analysis of caffeine molecules encapsulated into single-walled carbon nanotubes: Evidence for charge transfer
dc.typeartículo
dc.volumen232
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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