2021
DOI: 10.21203/rs.3.rs-534934/v1
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Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

Abstract: The Br2 and Cl2 interaction with the intrinsic, and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel configurations were identified for Br2 and Cl2 adsorption. Calculations showed that the adsorption of Br2 was stronger than Cl2 on the graphyne nanosheet. Neither Br2 nor Cl2 could make serious changes to the HOMO-LUMO gap (Eg) and electrical resistance pf pristine sheet. By manipulating the structure of pristine graphyne by Co atom, its reactiv… Show more

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