van der Waals interactions on semiconducting single-walled carbon nanotubes filled with porphyrin molecules: structure optimisation and Raman analysis
Anass El Fatimy, Mourad Boutahir, A. Rahmani, Abdelali Rahmani
Abstract
This study investigates the Raman analysis of the free base porphyrin (Py) molecule and its encapsulation within a carbon nanotube (CNT) framework using computational simulations.
Topics & Concepts
ChemistryPorphyrinvan der Waals forceCarbon nanotubeRaman spectroscopyMoleculeNanotechnologyChemical physicsComputational chemistryPhotochemistryOrganic chemistryQuantum mechanicsMaterials sciencePhysicsCarbon Nanotubes in CompositesOrganic Electronics and PhotovoltaicsMolecular Junctions and Nanostructures