%0 Journal Article
%T 电场对(4,0)zigzag模型单壁碳纳米管的影响
%A farmanzadeh
%A davood
%A amirazami
%A abolfazl
%J 物理化学学报
%D 2009
%X 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.
%K single-walledcarbonnanotube
%K parallelandperpendicularelectricfield
%K dipolemoment
%K densityfunctionaltheory
%K b3lyp
%U http://www.whxb.pku.edu.cn/CN/abstract/abstract26767.shtml