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In this work, the adsorption of phosgene (COCl2) gas on the outer surface of Al12N12, Al12P12, B12N12 and B12P12 pristine nanoclusters is studied with regard to different aspects, including energetic, geometric and electronic properties, using the M06-2X/B97D/B3LYP//6-311g(d,p) levels of theory. The adsorption energies of phosgene molecule on the exterior surface of pure Al12N12, Al12P12, B12N12 and...
For the first time, the adsorption of 4-aminopyridine (4-AP) drug onto four X12Y12 fullerene-like nanocages (Al12N12, Al12P12, B12N12, and B12P12) was investigated using density functional theory (DFT) calculations at the M06-2X /6-311 g(d,p) theoretical level. We tried to study the relaxed structures of the adsorbed 4-AP drug on each cages by considering the calculations of bond distance, adsorption...
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