Abstract
Influence of edge defects on Raman spectra of graphene
Highlights
The use of graphene requires quality control of their manufacture and, very importantly, the diagnosis of structural changes in almost all areas of science and technology
In case of the topological defect such as vacancy defect in the hexagonal structure inside graphene, the intensities of both D and Dbands increased in Raman spectrum, but the Dband intensity was stronger than the D band intensity
In order to take into account the influence of the presence of nitrogen and oxygen atoms, the Raman spectra were calculated with the presence of at least one vacancy defect in the hexagonal structure, which is located on the edge of the graphene sheet, as well as the presence of nitrogen and oxygen atoms
Summary
The use of graphene requires quality control of their manufacture and, very importantly, the diagnosis of structural changes in almost all areas of science and technology. In defect-free graphene, the resonance scattering process is forbidden by the selection rule, and the D band is not observed. The Raman spectrum, based on the data of computer simulation of a graphene sheet fragment in the presence of a vacancy edge defect (bonds breaking between carbon atoms), is calculated. This made it possible to obtain a significant value of the 2D band intensity, which confirms the effect of this particular defect on the band. The vibrational spectra were calculated by the DFT method at the B3LYP / 6-31g(d, p) level using the Gaussian-09 program [11]
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