A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters

In this industrial era, the use of low-dimensional nanomaterials as gas sensors for environmental monitoring has received enormous interest. To develop an effective sensing method for ethylene oxide (EO), DFT computations are conducted using method ωB97X-D and B3LYP with 6-31G(d,p) basis set to eval...

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書誌詳細

出版年:	Heliyon
主要な著者:	Palash Dhali, Adita Afrin Oishi, Antu Das, Md Rakib Hossain, Farid Ahmed, Debashis Roy, Md Mehade Hasan
フォーマット:	論文
言語:	英語
出版事項:	Elsevier 2023-09-01
主題:	Ethylene oxide Fullerene-like nanocluster Metal decoration DFT Gas sensor
オンライン･アクセス:	http://www.sciencedirect.com/science/article/pii/S240584402306615X