石墨炔管和石墨烯网眼物理性能的第一性原理分析-first - principles analysis of the physical properties of graphdiyne tubes and graphene meshes.docxVIP

湘潭大学硕士毕业论文AbstractSincethediscoveryofnanomaterials,scientistshavefoundoutthatcarbonnanomaterialspossessuniquephysicalproperties.Carbonnanomaterialshaveattractedagreatdealofattentionduetotheirexcellentpropertiesthatishighlyexpectedtobeappliedinpracticalapplications.TheGrapheneandGraphynearenewallotropeofcarbonandtheywerediscoveredbyresearchersveryrecently.TheGraphynenanotubes(GNTs)andGraphenenanomeshes(GNMes)havestimulatedconsiderableexperimentalandtheoreticalresearchesbecauseoftheirparticularphysicalproperties.Inaddition,thestudyoftheirpropertiesnotonlyhasimportantbasicscientificsignificancebutalsohasapplicationvalue.Inthisthesis,wehavecalculatedtheelectronicandmechanicalpropertiesofGNTs.WehavefocusedonthemagneticandelectronicpropertiesofGNMeswiththepurposeofregulatingthebandgapofGrapheneandexploringthesourceofitsmagnetism.Inthispaper,firstprinciplescalculationswerecarriedouttoevaluatethephysicalpropertiesofGNTsandGNMes,andthemainresultsandconclusionsaresummarizedasfollows:TheelectronicstructureandmechanicalpropertyofvariousdiameterszigzagandarmchairGNTshavebeeninvestigated.Thecalculationindicatedthat:GNTsaresemiconductorswiththedirectbandgapintherangeof0.40eV~1.3eV.Duetocurvatureeffects,thebandgapdecreaseswiththeincreaseofGNTs’diameters.ThecalculatedYoungsmodulusofGNTsisbetween0.44and0.50Tpa.ForzigzagGNTs,theYoungsmodulusdecreaseswiththeincreasesoftubediameterwhileincreaseastubediameterincreasesforarmchairGNTs.ITheeffectofdefectsonthebandstructureandmagneticpropertyofGNMeshavebeencalculated.Ourresultsshowthat:wecanclassifytheGNMesintononmagneticonesandmagneticonesdependingontheunitcellthathasornothasanequalnumberofcarbonatomsoncorrespondingsublattices.GrapheneconsistsoftwoatomicsublatticesofAandB,Na(Nb)isthenumberofcarbonatomsofAandB.IfNaisnotequaltoNb,theGNMeshavenonzeroglobalmagneticmomentandlocalmogneticmoment.Theglobalmagneticmomentandlocalmomentarezero,whenNaisequaltoNb.ForthenonmagneticGNMes,increasingthedistancebetweenneighbordefectswiththefixedholegeometric