Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

Abstract

DFT has been used to examine a magnesium-decorated graphene quantum dot (C24H12-Mg) surface at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases.

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

“…The greater the negative value of the adsorption energy, the better the adsorption performance. 67,68 Among the studied complexes, CZ1 complex exhibits the greatest negative adsorption energy of −7.422 eV, indicating that CZ1 complex shows the best adsorption performance among its studied counterparts.…”

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

“…The aluminum nitrite (Al 12 N 12 ) consists of 12 aluminum and 12 nitrogen atoms which interacts to form a hexagonal and tetrahedron rings ( Fig. 1 ) [ 48 , 49 ]. For all studied doped metals (Cu, Ni and Zn) with the Al 12 N 12 after optimization, a bond distance of 1.970 Å existed between N–Cu, 1.794 Å existed between N–Ni, 2.306 Å existed between Al–Ni and 1.536 Å was seen between N–Zn.…”

“… 1 Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin Chemisorption which correlates with strong exothermic reactions was observed for B 12 N 12 _Os@carbo, B 12 N 12 _Cu@carbo, and B 12 N 12 _Ni@carbo with chemical adsorption energy values of −87.22, −40.16 and −31.38 kcal/mol as well as a boron nitride cage decorated with Zn metal with an adsorption energy value of −27.61 kcal/mol. [ 48 ] 2 Comment on “Kinetics and Mechanistic Model for Hydrogen Spillover on Bridged Metal-Organic Frameworks” Their results show that adsorption occurs on the aromatic carbon atoms with electronic binding energies D e of 25–35 kcal/mol for both functionals and MOFs. [ 49 ] 3 Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4) Chemisorption leading to formation of metal hydride/hydroxides is exothermic by −10 to −50 kcal/mol for the singlet, and exothermic by up to −60 kcal/mol for the triplet.…”

Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

“…3 display the estimated energies of the frontier orbitals HOMO and LUMO, as well as the energy gaps (Eg/eV). Additionally, the DOS spectra, determined using the CAM-B3LYP/6-311+G and M062X/6-311+G methods, are available in the supplemental data [ 30 , 31 ]. The HOMO represents the valence band, while the LUMO corresponds to the conduction band of molecules.…”