Detection of odor quality and ripening stage of Mangifera indica L. by graphdiyne nanosheet -- a DFT outlook

Abstract

Using first-principles calculation, geometrical stability together with electronic properties of graphdiyne nanosheet (Gdn-NS) is investigated. The structural stability of Gdn-NS is established with the support of phonon band structure and cohesive energy. The main objective of the present study is to check the odor quality of Mangifera indica L. (mangoes) fruits during the various ripening stage with the influence of Gdn-NS material. In addition, the adsorption of various volatiles, namely ethyl butanoate, myrcene, (E,Z,Z)-1,3,4,8-undecatetraene and $\gamma$-octalactone aromas on Gdn-NS is explored with the significant parameters including Bader charge transfer, energy gap, average energy gap changes and adsorption energy. The sensitivity of volatiles emitting from various ripening stages of mango on Gdn-NS were explored with the influence of density of states spectrum. The outcomes of the proposed work help us to check the ripening stage and odor quality of Mangifera indica L. by Gdn-NS material using density functional theory.