RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Abstract

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.

Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

“…Hence, the computed energy barrier E b of 4.57, 1.93, 2.42, and 0.82 eV on the surfaces of H a -H d , respectively 67 , 68 . The hydrogen evolution reaction activity on the Ni doped , Ca enc , and Ag dec .…”

Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H2S gas

“…Adsorption energy involved during the adsorption of the gas on the complexes was calculated using eqn (1) (ref. 44 and 45 ) E ads = E complex/gas − E complex − E gas + E (BSSE) + E (ZPE) where E complex/gas depicts the energy of the adsorbed H 2 S and complex, E gas , and E complex represent the energy of the H 2 S and isolated complex individually, and E (ZPE) as the zero-point energies of the respective studied systems.…”

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

“…54 This also includes the tendency to donate and accept electrons, with the HOMO orbital having a higher tendency to donate and the LUMO having a higher tendency to accept electrons. 55 Hence, the tendency of the studied surfaces to donate and accept electrons is examined. The HOMO and LUMO orbitals were evaluated alongside the quantum chemical descriptors, which include chemical potential (μ), chemical hardness (η), and electrophilicity (ω).…”