Nerve agents interacting with single wall carbon nanotubes- Density functional calculations

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1、SolidStateSciences12(2010)1547e1553ContentslistsavailableatScienceDirectSolidStateSciencesjournalhomepage:www.elsevier.com/locate/ssscieNerveagentsinteractingwithsinglewallcarbonnanotubes:Densityfunctionalcalculationsa,*baMasoudDarvishGanji,MahmoudTajbakhsh,MozayyanLaffafch

2、yaDepartmentofChemistry,IslamicAzadUniversity,GhaemshahrBranch,Mazandaran,IranbChemistryDepartment,MazandranUniversity,Babolsar,IranarticleinfoabstractArticlehistory:First-principlescalculationsbasedondensityfunctionaltheory(DFT)methodareusedtoinvestigatetheReceived16Decemb

3、er2009adsorptionpropertiesofnerveagentDMMPontypicalzigzag(semiconducting)andarmchair(metallic)Receivedinrevisedformsinglewallcarbonnanotubes(SWCNTs).TheadsorptionenergiesforDMMPmoleculeondifferent19June2010adsorptionsitesonSWCNTsareobtained.TheresultsindicatethatDMMPisweakl

4、yboundtotheouterAccepted25June2010surfaceofboththeconsideredSWCNTsandtheobtainedadsorptionenergyvaluesandbindingdistancesAvailableonline3July2010aretypicalforthephysisorption.WefindthatDMMPadsorptivecapabilityofmetallicCNTsisabouttwofoldthatofsemiconductingone.Theadsorptiono

5、fDMMPonthehigherchiralanglenanotubeswasKeywords:alsoinvestigatedandtheresultsindicatethatnanotube’schiralityincreasestheadsorptioncapabilityofNerveagentsSWCNTsthetubebuthowevertheadsorptioncharacteristicistypicalforthephysisorption.Furthermore,co-AdsorptionadsorptionoftwoDM

6、MPmoleculesontheSWCNTsasasingle-layer/bi-layerofadsorbedmoleculesasSensorswellastheadsorptionofoneDMMPmoleculeontheCNTbundlesconsistingofthreeSWCNTshasalsoDensityfunctionaltheorybeenexamined.Theobtainedresultsrevealthatforboththeconsideredsystemsthebindingenergywasincreased

7、fortheDMMPadsorptionbutit’sstilltypicalforthephysisorption,consistentwiththerecentexperimentalresult.Thestudyoftheelectronicstructuresandchargeanalysisindicatethatnosignifi-canthybridizationbetweentherespectiveorbitaltakesplaceandthesmallinteractionobtainedquan-titativelyint

8、ermsofbindingenergies.Ó2010ElsevierMassonSAS.Allrightsreserved.1.Introductioninabi