硅掺杂调节碳纳米管功能性质的理论分析.pdfVIP

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硅掺杂调节碳纳米管功能性质的理论分析.pdf

decreasethemechanical thetube carder propertyalong axis.Additionally,thecharge ofthe tubesisalso basedonthedeformationandeffective mobilityzigzag investigated potential mass approaches. finite Wascalculatedmeansof 3.The different tube(12,0)with lengths by zigzag with functional self-consistentfieldmolecularorbitalmethodcombined density theory.The to thesilicon effectsonthe and areconsidered structures, density study doping doping position relativestabilitiesandelectronic isfoundthatSiatomsinthe tubesexhibit properties.It doped carbon alsotend out’ 7t-orbitalaxisvector than atoms,and obviouslylarger angles they to“pop exhibitlower than fromthe nanotubes thermodynamicstability originalposition.TheSi-doped thoseofthe tubesfrom ofbothcohesiveandGibbsfree un—doped viewpoint energy energy.The atomismore resultsofreaction thatthe theCNTsSi energysuggest substitutionallydoping by favorabletoOCCUrnearthe levelsofthefrontierorbital site.Furthermore,theenergy vary edge intothe alittlewhenthesiliconatomisintroducednanotubes.However’most only

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