Abstract
We present some computational simulations of graphene-based nanoribbons
with a number of half-twists varying from 0 to 4 and two types of
defects obtained by removing a single carbon atom from two different
sites. Optimized geometries are found by using a mix of classical
quantum semiempirical computations. According with the simulations
results, the local curvature of the nanoribbons increases at the defect
sites, especially fora higher number of half-twists. The HOMO-LUMO
energy gap of the nanostructures has significant variation when the
number of half-twists increases for the defective nanoribbons. At the
quantum semiempirical level, the first optically active transitions and
oscillator strengths are calculated using the full configuration
interaction (CI) framework, and the optical absorption in the UV/vis
range (electronic transitions) and in the infrared (vibrational
transitions) are achieved. Distinct nanoribbons show unique spectral
signatures in the UV/vis range, with the first absorption peaks in
wavelengths ranging from the orange to the violet. Strong absorption is
observed in the ultraviolet region, although differences in their
infrared spectra are hardly discernible.
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