DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
Abstract
Adsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto
the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations.
Due to the adsorption of BA/FA/CA, there are significant changes in chemical descriptors and nonlinear
optical properties. Energy gap values of all nanoclusters are lowered, giving an increase in conductivity
of complexes except for fullerene. All complex’s ultraviolet visible wavenumber is blueshifted
and especially for fullerene complex, the values are very high. The enhancement of Raman
intensities shows that it is possible to design a nanocage sensor for detecting these compounds by
surface-enhanced Raman scattering (SERS).