Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X).

ABSTRACT: Upon various investigations conducted in search for a nanosensor material with the best sensing performance, the need to explore these materials cannot be overemphasized as materials associated with best sensing attributes are of vast interest to researchers. Hence, there is a need to investigate the adsorption performances of various metal-doped fullerene surfaces: C₅₉Au, C₅₉Hf, C₅₉Hg, C₅₉Ir, C₅₉Os, C₅₉Pt, C₅₉Re, and C₅₉W on thiourea [SC(NH₂)₂] molecule using first-principles density functional theory computation. Comparative adsorption study has been carried out on various adsorption models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD, and two double-hybrid (DH) fun

SUBMITTER: Louis H 

PROVIDER: S-EPMC9535727 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature