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