电场对(4,0)zigzag模型单壁碳纳米管的影响

thestructuralandelectronicpropertiesofa(4,0)zigzagsingle-walledcarbonnanotube(swcnt)underparallelandtransverseelectricfieldswithstrengthsof0-1.4×10-2a.u.werestudiedusingthedensityfunctionaltheory(dft)b3lyp/6-31g*method.resultsshowthatthepropertiesoftheswcntaredependentontheexternalelectricfield.theappliedexternalelectricfieldstronglyaffectsthemoleculardipolemoments.theinduceddipolemomentsincreaselinearlywithincreaseintheelectricalfieldintensities.thisstudyshowsthattheapplicationofparallelandtransverseelectricfieldsresultsinchangesintheoccupiedandvirtualmolecularorbitals(mos)buttheenergygapbetweenthehighestoccupiedmo(homo)andthelowestunoccupiedmo(lumo)ofthisswcntislesssensitivetotheelectricfieldstrength.theelectronicspatialextent(ese)andlengthoftheswcntshowsmallchangesovertheentirerangeoftheappliedelectricfieldstrengths.thenaturalbondorbital(nbo)electricchargesontheatomsoftheswcntshowthatincreaseintheexternalelectricfieldstrengthincreasestheseparationofthecenterofthepositiveandnegativeelectricchargesofthecarbonnanotube.