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石墨炔结构及性能的理论研究(英文).docx

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石墨炔结构及性能的理论研究(英文) Title:TheoreticalStudyontheStructureandPropertiesofGraphyne Abstract: Graphyne,atwo-dimensionalcarbonallotrope,hasrecentlygainedsignificantattentionduetoitsuniquestructureandpromisingproperties.Thispaperpresentsatheoreticalinvestigationintothestructureandpropertiesofgraphyne.Wewilldiscussthevarioustypesofgraphyneandanalyzetheirelectronic,mechanical,andoptoelectronicproperties.Moreover,potentialapplicationsofgraphyneinelectronics,energystorage,andsensorswillbeexplored.Thefindingsofthisstudycontributetothefundamentalunderstandingofgraphyneandcanguidefutureexperimentaleffortsinsynthesizingandutilizingthisexcitingcarbonmaterial. 1.Introduction Graphyne,ahybridcarbonmaterial,iscomposedofsp2andspcarbonatoms,displayingahoneycomblatticesimilartographene.However,graphynecontainsacetyleniclinkages,givingitauniqueandtunableelectronicstructure.Thefirsttheoreticalproposalofgraphynedatesbacktothe1980s;however,itwasonlyrecentlythatresearchershavesuccessfullysynthesizedandstudiedgraphyneanditsderivatives.Thispaperaimstoreviewanddiscussthetheoreticalaspectsofgraphyne,includingitsstructure,electronicproperties,mechanicalproperties,andpotentialapplications. 2.StructureofGraphyne Graphynecanexistinseveraldifferentconfigurations,namelyα-,β-,andγ-graphyne,dependingonthearrangementofitsacetyleniclinks.Whileα-graphynepossessesaregularsp-sp2carbonstructure,β-graphyneischaracterizedbyalternatingsingeandtriplecarbon-carbonbonds,andγ-graphynehasazigzagpatternofacetyleniclinks.Thestructuralvariationsofgraphynesignificantlyimpactitsproperties,leadingtodiverseapplications. 3.ElectronicProperties Theuniquestructureofgraphyneresultsinintriguingelectronicproperties.Thepresenceofacetylenicbondsintroducesanenergybandgap,allowingforcontrollableconductivity.Thebandgapofgraphynecanbetunedbymodifyingthedistributionofacetyleniclinks.Additionally,graphyneexhibitsDirac-likeelectronicdispersion,similartographene,whichfacilitateshighchargecarriermobilityanduniquetransportproperties. 4.Mechani