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عنوان
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Adsorption of rare gases on the C20 nanocage: A theoretical investigation
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نوع پژوهش
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مقاله چاپشده
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کلیدواژهها
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:C20,ScC19,DFT,adsorption
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چکیده
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Theadsorptionofraregases(Rg)ontheexternalsurfaceofpristineandSc-dopedC20(ScC19) nanocageisinvestigatedusingdensityfunctionaltheory(DFT).Also,time-dependentdensity functionaltheory(TD-DFT)andnaturalbondorbital(NBO)calculationsareperformedattheCAMB3LYP/6-31G(d)level.TheNBOanalysesindicatethattheadsorptionofRgmoleculeswithstudied nanocagesignificantlyaltersitselectronicnature.TheoreticalresultshaveshownthatRgisweakly adsorbedonthepristineC20,sothisnanocagecannotbeapropersensorfordetectingandsensingrare gases.Inordertoimprovepropertiesofthenanocageasapromisingsensor,Sc-dopingprocesswas investigated.Themorenegativeadsorptionenergies(Eads)ofRg/ScC19meansthatadsorptionofRg onthesurfaceofScC19isenergeticallymorefavoredthanC20andothernano-structuresasreportedin previousstudies.ItisexpectedthatsignificantchangesintheelectronicpropertiescausedbyRgmay beusedfordesigningnewsensorsfordetectionofraregases
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پژوهشگران
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محمد سلیمان نژاد (نفر دوم)، رضوان رحیمی (نفر اول)
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