3.2 Interaction features of bio-molecules on Kagome-PNT
The critical factors under the interaction features namely, the binding energy (EBind eV), average energy gap alteration (Ega %) and Bader charge transfer (Q e) are evaluated now to further emphasize our proposition of using Kagome-PNT as a fundamental component to detect the bio-molecules (amino acid, VFA and polyamines). Table 1 represents the interaction features along with the Fermi energy level and energy gap. The formula involved in calculating the binding energy (EBind) is furnished underneath [54-58].
\(E_{\text{Bind}}=E\left(Kagome-PNT\middle|\text{Biomolecule}\right)-E\left(Kagome-PNT\right)-E\left(\text{Biomolecule}\right)+\ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ E(BSSE)\)
The parameters encompassing the equation to findEBind are the energy of the complexE(Kagome-PNT|Biomolecules) , energy of the fundamental component E(Kagome-PNT) , energy of the biomolecule interactedE(Biomolecule) and energy necessary to determine the Basis set superposition error E(BSSE). The last term is enclosed in the formula specified above in order to remove the overlapping impacts.
Table 1. Binding energy (Ebind), Bader charge transfer (Q), Fermi level energy (EF), energy gap (Eg) and average energy gap alteration (Ega) of target molecule interacted Kagome-PNT.