RETRACTED: Probing the Reactions of Thiourea (CH<sub>4</sub>N<sub>2</sub>S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C<sub>59</sub>X)
Hitler Louis, Destiny E. Charlie, Ismail O. Amodu, Innocent Benjamin, Terkumbur E. Gber, Ernest C. Agwamba, Adedapo S. Adeyinka
Abstract
Pt complex exhibits better sensing attributes than its studied counterparts in the interactions between thiourea molecule and transition metal-doped fullerene surfaces. Also, in the comparative adsorption study, DH density functionals show better performance in estimating the adsorption energies due to their reduced mean absolute deviation (MAD) and root-mean-square deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD = 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively.
Topics & Concepts
ThioureaPhysisorptionAdsorptionDensity functional theoryFullereneMoleculeChemistryMetalComputational chemistryTransition metalPhysical chemistryMaterials scienceOrganic chemistryCatalysisFullerene Chemistry and ApplicationsBoron and Carbon Nanomaterials ResearchDiamond and Carbon-based Materials Research