Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook

Sensing the formaldehyde pollutant by an enhanced BNC18 fullerene: DFT outlook

An enhanced boron nitrogen decorated carbon fullerene with the formula BNC18 (BNC) was investigated for sensing the formaldehyde (FMA) pollutant. Density functional theory (DFT) calculations were performed to optimize the pure C fullerene and the BNC one to prepare a comparative study of facile dete...

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Bibliographic Details
Main Authors: M. Da'i, M. Mirzaei, F. Toiserkani, S.M. Mohealdeen, Y. Yasin, M.M. Salem-Bekhit, R. Akhavan-Sigari
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
Chemical pollutant
Detection
Fullerene
Interaction
Surface decoration
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001457

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http://www.sciencedirect.com/science/article/pii/S2667022423001457

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