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 LouisComputational and Bio-Simulation Research Group, University of Calabar, Calabar540221, NigeriaDestiny E. CharlieComputational and Bio-Simulation Research Group, University of Calabar, Calabar540221, NigeriaIsmail O. AmoduComputational and Bio-Simulation Research Group, University of Calabar, Calabar540221, NigeriaInnocent BenjaminComputational and Bio-Simulation Research Group, University of Calabar, Calabar540221, NigeriaTerkumbur E. GberComputational and Bio-Simulation Research Group, University of Calabar, Calabar540221, NigeriaErnest C. AgwambaComputational and Bio-Simulation Research Group, University of Calabar, Calabar540221, NigeriaAdedapo S. AdeyinkaDepartment of Chemical Sciences, University of Johannesburg, Johannesburg2006, South Africa
2022en
ABI
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.
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