The measure of binding energy computed for the complex X1 and X2 are -0.071 eV and -0.269 eV; for the complex Y1 and Y2 are -0.146 eV and -0.2 eV; for the complex Z1 and Z2 are -0.835 eV and -0.321 eV correspondingly. Among the values figured out, it can be heeded that the absolute measure of binding energy for Complex Z are higher relative to the other complexes. This reveals the fruitful interaction of putrescine on the Kagome-PNT. Yet, the reversibility of the fundamental component upon the putrescine interaction is limited to some extent compared to the other molecules’ interaction. For asparagine and lactate interaction on Kagome-PNT, reversible demeanor of the fundamental component is simple if they are admitted to interact at the hollow-spot, whereas efficient interaction can be visualized for the triangle-spot interaction of asparagine and lactate. In addition, the non-positive measure of EBind for all the complexes betokens the effortless interaction of the bio-molecules on the fundamental component [59]. Moreover, owing to the value of EBind (which is lower than unit magnitude), physisorption form of interaction is reckoned for all the complexes.
The desirable spot of bio-molecule interaction on fundamental component can be gauged from average energy gap alteration (Ega %) [60-63]. For complex X1 and X2, 44.47 % is observed; for complex Y1 and Y2, 36.27% and 30.81% is noticed; for complex Z1 and Z2, 43.98% and 44.47% is perceived. A noble alteration is recognized for all the bio-molecules (amino acid, VFA and polyamine) interaction on the fundamental component, which testifies the utility of Kagome-PNT to detect the same. Owing to the same response induced by Kagome-PNT to asparagine for both the hollow and triangle-spot, identical Ega % is witnessed. For the other molecules’ (lactate and putrescine) interaction on the fundamental component, close response is discerned. The transmission of charges between the fundamental component and the bio-molecules can be acknowledged with the help of Bader charge transfer (Q) [64-68]. The magnitude of Q estimated for complex X1 and X2 are -0.104 e and 0.072 e; for complex Y2 and Y2 are 0.298 e and 0.263 e; for complex Z1 and Z2 are 0.023 e and -0.183 e, correspondingly. A notable positive transfer of charges is seen for lactate interaction on Kagome-PNT (complex Y1 and Y2), which specifies the orientation of charge transmission from the molecule to the fundamental component. In case of complex X1 (asparagine interaction on hollow-spot of Kagome-PNT), the carboxylic group of the amino acid interacts with the P atom of the fundamental component in such a way that a negative Q is measured for this particular spot-interaction. On the same note, for complex Z2 (putrescine interaction on triangle-spot of Kagome-PNT), the amine group of the polyamine makes the value of Q non positive, which means that the charge transmission occurs from the fundamental component to the molecule. Fig. 8 depicts the perception on sensing response of Kagome-PNT towards amino acids and its products. Overall, the interaction features of the bio-molecules (asparagine, lactate and putrescine) on the Kagome-PNT signifies the employment of the same as fundamental component to sense the availability of the target bio-molecules.
Fig. 8 Perception on sensing response of Kagome-PNT towards amino acids and its products