This
theoretical study focuses on the adsorption, reactivity, topological
analysis, and sensing behavior of metal-doped (K, Na, and Mg) aluminum
nitride (Al12N12) nanoclusters using the first-principle
density functional theory (DFT). All quantum chemical reactivity,
natural bond orbital (NBO), free energies (ΔG, ΔH), and sensor parameters were investigated
using the ωB97XD functional with the 6-311++G(d,p) basis set.
The trapping of carboplatin (cbp) onto the surfaces of doped Al
12
N
12
was studied using
four functionals PBE0-D3, M062X-D3, ωB97XD, and B3LYP-D3 at
the 6-311++G(d,p) basis set. Overall, the substantial change in the
energy gap of the surfaces after the adsorption process affects the
work function, field emission, and the electrical conductivity of
the doped clusters, hence making the studied surfaces a better sensor
material for detecting carboplatin. Higher free energies of solvation
were obtained in polar solvents compared to nonpolar solvents. Moreover,
negative solvation energies and adsorption energies were obtained,
which therefore shows that the engineered surfaces are highly efficient
in trapping carboplatin. The relatively strong adsorption energies
show that the mechanism of adsorption is by chemisorption, and K-
and Na-doped metal clusters acted as better sensors for carboplatin.
Also, the topological analysis in comparison to previous studies shows
that the nanoclusters exhibited very high stability with regard to
their relevant binding energies and hydrogen bond interactions.
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