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Interaction study of amino acid and volatile fatty acid on novel Kagome phosphorene nanotube - a DFT outlook
  • Bhuvaneswari. R,
  • Nagarajan. V,
  • R Chandiramouli
Bhuvaneswari. R
Shanmugha Arts Science Technology and Research Academy
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Nagarajan. V
Shanmugha Arts Science Technology and Research Academy
Author Profile
R Chandiramouli
Shanmugha Arts Science Technology and Research Academy
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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.