Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

“…In order to fully understand the behavior of diazomethane based on the electronic properties of the modelled systems, the global quantum descriptors were calculated by employing the popular Koopmans approximation. 51 The quantum descriptors presented in Table 3 were calculated using equations presented in the literature. 52 The famous Koopmans approximation 53 was used to further understand and assess the sensitivity and conductivity of the examined sensor material in terms of chemical hardness ( η ), described as the resistance of atoms or atom groups to charge transfer; 54 electronegativity ( χ ), the tendency of an atom or atom group to attract electrons; 55 chemical potential ( μ ) or electronic potential, the measure of an atom or group of atoms' likelihood of escaping its ground/non-excited state; 56 electrophilicity index ( ω ), a measure of the electron acceptor affinity to gain an additional electronic charge from the surrounding systems; 57 and chemical softness ( σ ), which accurately depicts an atom's proclivity to accept electrons/electrons.…”

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

“…It can also be seen that the UA@C59Ge complex show the lowest adsorption distance (1.9437 Å) which reflects a greater interaction. Work function is the minimal amount of energy needed to trap an electron from the Fermi level (E f ), [73][74] the values for work function are all negatives with UA@C59Ge having the highest value (À 4.3578 eV). To affirm the reactivity and stability of the systems, the interaction energies (E int) of the systems were calculated as tabulated in Table 5.…”