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

A 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. •The confinement of Caffeine molecules in carbon nanotubes is investigated.•The optimum configurations of Caff@SWCNTs are derived.•The Raman spectra of Caff@SWCNTs and Caff–Caff@SWCNTs hybrids are calculated.•An evidence charge transfer is predicted Caff@SWCNTs and Caff–Caff@SWCNTs hybrid systems.