Interaction study of amino acid and volatile fatty acid on novel Kagome
phosphorene nanotube - a DFT outlook
Abstract
The deamination and decarboxylation of the Amino Acid – Asparagine
results in Volatile Fatty Acid (VFA) – Lactate and Polyamine –
Putrescine, which are culpable for the release of malicious odors into
the atmosphere. In the present research, the bio-molecules (Asparagine,
Lactate and Putrescine) are taken as primary molecules and are admitted
to interact with the two-dimensional nanomaterial – Kagome form of
Phosphorene nanotube (Kagome-PNT) by wielding the density functional
theory mode. The conformational stability of the Kagome-PNT is affirmed
with the help of formation energy and crystal orbital Hamiltonian
population (COHP) analysis. Besides, the electronic features of the pure
Kagome-PNT and bio-molecules interacted Kagome-PNT (complex) are
estimated in addition to the COHP analysis on the complexes at the spot
of bio-molecule interaction (hollow and triangle-spot). Further, the
interaction features namely the binding energy, average energy gap
alteration and Bader charge transfer are gauged so that our
recommendation of wielding Kagome-PNT as a fundamental component in
chemi-resistive based detector to sense the existence of bio-molecules
(asparagine, lactate and putrescine) can be confirmed.