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چکیده
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Inthiswork,anattempthasbeenmadetostudysensingperformanceofbowl-likeB30 nanostructure towardstoxiccyanogengasusingdensityfunctionaltheory(DFT)atB97D/6-31+G(d)computational level.TheresultsrevealthatB30 nanostructureisapropersensorforsensingoftoxiccyanogengas. The most favourite adsorption site of B30 is the exterior boron atoms that lead to the adsorption energy of −78.48 (kJ/mol) with the remarkable change in electronic properties of B30. The competitive sensing of cyanogen gas in the presence of water, oxygen and nitrogen molecules is also considered.SignificantchangesintheelectronicpropertiesofB30 duetoadsorptionofcyanogenin presenceofO2,H 2OandN2 gasesenableittobeusedinthedetectionoftoxiccyanogengasinair
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