Radiation-matter interaction in graphene molecules: implementation on Geant 4 and computational simulations

The voxelized computational approximation of the graphene molecules for different amounts of carbon atoms was simulated, using computational programs with optimized Geant 4 type geometry. The computational simulation of radiation transport throught matter with characteristic interactions in the Uv-Vis spectral range, were made for radiation sources, detectors and graphene molecules. The optimization of the theoretical Uv-Vis spectra obtained from Geant 4, was achieved through algorithms development on Matlab. A method for computational reconstruction of UV-Vis spectra was proposed. The results suggest that is possible observe the contributions of the conjugated pi and sigma bonds, in the UV-Vis characteristic spectra as expected. Also, it was found that the variation in the size of the graphene molecules, influence the height of the band associated with the sigma bond, in agreement with experiments broadly studied. As well as, the proposed methodology suggests Geant 4 as a potential tool to simulate radiation-matter interactions in graphene-based molecules.