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: C
59
Au, C
59
Hf, C
59
Hg, C
59
Ir, C
59
Os, C
59
Pt, C
59
Re, and C
59
W on thiourea [SC(NH
2
)
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) functionals, DSDPBEP86 and PBE0DH, as reference
at Gen/def2svp/LanL2DZ. The visual study of weak interactions such
as quantum theory of atoms in molecule analysis and noncovalent interaction
analysis has been invoked to ascertain these results, and hence we
arrived at a conclusive scientific report. In all cases, the weak
adsorption observed is best described as physisorption phenomena,
and CH
4
N
2
S@C
59
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.
This theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal functionalized nano clusters (C59Au, C59Hf, C59Ag and C59Ir) as a sensor for hydroxyurea (HXU). The various conclusions concerning the adsorption and sensing properties of the studied nano surfaces were achieved using density functional theory (DFT) at the M062X-D3/gen/LanL2DZ/def2svp level of theory. Among the nano clusters studied for this interaction, analysis of the HOMO–LUMO energy differences (E
g) showed that HXU@C59Hg (H2) reflects the least energy gap of 3.042 eV, indicating its greater reactivity, sensitivity and conductivity. Also, the adsorption phenomenon in this current study is best described as chemisorptions owing to the negative adsorption enthalpies observed. Thus, the adsorption energy (E
Ad) follows an increasing pattern of: HXU@C60 (C1) (−0.218 eV) < HXU@C59Ir (I1) (−1.361 eV) < HXU@C59Au (A1) (−1.986 eV) < HXU@C59Hf (H1) (−2.640 eV) < HXU@C59Hg (H2) (−3.347 eV). Least E
g, highest E
Ad and non-covalent nature of interaction attributed to C59Hg surface are sufficient to show that, among all studied surfaces, C59Hg surface emerged as the most suitable adsorbent for the adsorption of HXU. Hence, it can be used in modeling future adsorbent material for hydroxyurea.
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