期刊
CONDENSED MATTER PHYSICS
卷 23, 期 3, 页码 -出版社
INST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE
DOI: 10.5488/CMP.23.33301
关键词
graphdiyne; adsorption; nanosheet; energy band gap; cohesive energy
资金
- Nano Mission Council Department of Science & Technology, India [SR/NM/NS-1011/2017(G)]
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.
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