Adsorption properties of metal functionalized fullerene (C₅₉Au, C₅₉Hf, C₅₉Ag, and C₅₉Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation

Abstract

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.

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

“…This implies that when the energy gap is low, it signifies higher reactivity, sensitivity, and electrical conductivity. The equation used in the calculation has produced experimental results in some literature reviews. , Additional important parameters obtained from the calculated E HOMO and E LUMO values are the variation of E g in percentages after the adsorption process (% Δ E g ), which is obtained by utilizing eq . normalΔ E normalg = ( E g 2 − E g 1 E g 1 ) × 100 % where E g1 and E g2 are the values of E g for the doped B 12 N 12 and the carboplatin/doped B 12 N 12 complex, respectively. Also, the Fermi level energy E FL which is the mid-point of the E g is obtained by employing eq . E normalF normalL = E normalH normalO normalM normalO + E normalL normalU normalM normalO 2 …”

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

“…The molecular polarizability of the molecule explains the tendency of its electronic system to be disturbed by an external field. This contributes in the building of various molecular properties and as such contributed to the study of the mechanisms of the sensor materials [79] . The polarizability anisotropy influences a vast scope of molecular properties and predicts intermolecular forces.…”

“…This contributes in the building of various molecular properties and as such contributed to the study of the mechanisms of the sensor materials. [79] The polarizability anisotropy influences a vast scope of molecular properties and predicts intermolecular forces. It also explains the depth to which the distribution of electrons in applied electric field is disturbed.…”

Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives

“…The Laplacian electron density value at OÀ HÀ O BCP of GA, MGA and EGA all of interaction 1 are below the set Laplacian criteria for a H-bond (0.024-0.139 a.u.). [45][46] Also, the OÀ HÀ N bond critical point for GA, MGA and EGA all of interaction 3 with the value of 0.011 a.u. falls short of the Laplacian criteria.…”