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ID:52354739
大小:1.43 MB
页数:6页
时间:2020-03-26
《外电场调控二维共价有机框架的能带结构.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、第28卷第12期无机化学学报Vo1.28No.122012年12月CHINESEJ0URNALOFIN0RGANICCHEMISTRY2587—2592外电场调控二维共价有机框架的能带结构顾瑛庄桂林王建国(浙江工业大学化学工程与材料学院,杭州310032)摘要:基于第一性原理密度泛函理论,研究了加不同方向电场对NiPc—COF能带结构的影响。结果显示:沿[10O]晶向的电场能够有效影响NiPc—COF的电子结构,在3.09V·nm一的电场下NiPc.COF的能带降到了0.22eV。此外,分别从电子结构、前线轨道和Mtilliken电荷方面的分析进一步研究了电场对NiPc—COF的作用,结果表明
2、沿【1OO]方向电荷密度的极化导致一些简并轨道的分裂从而降低了NiPc—COF的能带。关键词:共价有机框架结构:电场:密度泛函理论中图分类号:0641.13文献标识码:A文章编号:1001.4861(2012)12.2587.06TunableBandGapof2DCovalentOrganicFrameworkbyExternalElectricFieldGUYingZHUANGGui—LinWANGJIAN-Guo(CollegeofChemicalEngineeringandMaterialsScience,ZhejiangUniversityofTechnology,Hangzhou3
3、10032,China)Abstract:TheeffectofdirectionalelectricfieldonthebandgapofNiPc—COFwasstudiedbasedonDensityFunctionalTheory(DVT)calculations.Theresultsindicatethatelectricfieldalong[100]caneffectivelyaffecttheelectronicstructureofNiPc—COFandresultinthebandgapof0.22eVattheelectricfield(EF)of3.09V·nm.Furth
4、ermore,bothelectronicstructureandfrontierorbits,coupledwithMtillikenchargepopulation,revealthatthepolarizationofchargedensityalong[100]directionleadstothesplitofsomedegenerateorbitsresultinginthedecreaseofbandgap.Keywords:COFs;electricfield;densityfunctionaltheory0Introductiondensitiesf0.17g·cmforCO
5、F一108)-3】.Currently,effortsmadebyanumberofchemistsinthepastdecadehaveSincethemostrevealingdiscoveryreportedbyresultedinalargenumberofCOFs,includingvariousYaghiin2005【1j,CovalentOrganicFrameworks(COFs),dimensionalitiesanddopedmodifications,suchaswheretheorganicbuildingunitsareheldtogetherbyCOF一5andLi
6、—dopedCOF-102.Thesestudiesstrongcovalentbonds(suchasC-C,C-0,B一0,andSi-effectivelyfacilitatethedevelopmentofCOFsintheC),havearousedenormousinterest,largelystimulatedfieldsofgasstorage【5一.byaestheticallyinterestingstructuresanduniqueInthisfield,oneparticularCOFsandtwo—properties,e.g.7r-electronicskele
7、tons,highsurfacedimensionalCOFs(2D-COFs)havebeenattractingareas(4210m·g~forCOF一103、闭andlowcrystalincreasingattentionbecausetheyfeatureaunique收稿日期:2012—02—13。收修改稿13期:2012—06.20。国家自然科学基金(No.20906081;No.
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