芒果香气品质及成熟期的检测。石墨二炔纳米片--DFT展望
Detection of odor quality and ripening stage of Mangifera indica L. by graphdiyne nanosheet -- a DFT outlook
摘要：
采用第一性原理计算研究了石墨二炔纳米片（Gdn-NS）的几何稳定性和电子性质。Gdn-NS的结构稳定性是在声子能带结构和结合能的支持下建立的。本研究的主要目的是检测芒果的香气品质。Gdn-NS物质对芒果果实不同成熟期的影响。此外，还研究了丁酸乙酯、月桂烯、（E，Z，Z）-1，3，4，8-十一碳四烯和$γ$ -辛内酯等挥发性物质在Gdn-NS上的吸附行为，考察了吸附过程中的Bader电荷转移、能隙、平均能隙变化和吸附能。利用态密度谱研究了芒果不同成熟阶段挥发物对Gdn-NS的敏感性。研究结果为芒果果实成熟期和香气品质的鉴定提供了依据。用密度泛函理论研究了Gdn-NS材料的电子结构。
英文摘要：
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 $γ$-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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