Experimental and Theoretical Spectroscopic Studies, Charge Distribution Analysis of Single Layered Graphene

Vibrational wavenumber assignments and geometrical parameters of single layer graphene (SLG) were investigated using density functional theory (DFT) with the basis set of 6-31G (d,p). The scaled vibrational assignments are found to be in good agreement with experimental values. The excitation energy, oscillator strength and wavelength were calculated using time dependent density functional theory (TD-DFT) and compared with the experimental UV-Vis spectra. The total density of states (TDOS) and partial density of states (PDOS) of the molecules were studied. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential mapping also analysed.