Interaction study of amino acid on novel Kagome phosphorene nanotube - A DFT outlook

The deamination and decarboxylation of the amino acid - asparagine results in intermediate metabolite - lactate and polyamine - putrescines, 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 (KagomePNT) by employing the density functional theory mode. 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 utilizing 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.