Rh填充碳納米管-氮化硼納米管幾何結(jié)構(gòu)及電子學(xué)性質(zhì)的理論研究.pdf

1、曲阜師范大學(xué)博士／碩士學(xué)位論文原創(chuàng)性說(shuō)明0012151(在口劃“4“)本人鄭重聲明：此處所提交的博士口碩塒論文《Rh填充碳納米管／氮化硼納米管幾何結(jié)構(gòu)及電子學(xué)性質(zhì)的理論研究》，是本人在導(dǎo)師指導(dǎo)下，在曲阜師范大學(xué)攻讀博士口碩士。學(xué)位期間獨(dú)立進(jìn)行研究工作所取得的成果。論文中除注明部分外不包含他人已經(jīng)發(fā)表或撰寫的研究成果。對(duì)本文的研究工作做出重要貢獻(xiàn)的個(gè)人和集體，均已在文中已明確的方式注明。本聲明的法律結(jié)果將完全由本人承擔(dān)。作者簽名：降諶日期

2、：加，口口石aO曲阜師范大學(xué)博士／碩士學(xué)位論文使用授權(quán)書(在口劃“√’’)“《Im填充碳納米管／氮化硼納米管幾何結(jié)構(gòu)及電子學(xué)性質(zhì)的理論研究》系本人在曲阜師范大學(xué)攻讀博士口碩士阻學(xué)位期間，在導(dǎo)師指導(dǎo)下完成的博士口碩士母學(xué)位論文。本論文的研究成果歸曲阜師范大學(xué)所有，本論文的研究?jī)?nèi)容不得以其他單位的名義發(fā)表。本人完全了解曲阜師范大學(xué)關(guān)于保存、使用學(xué)位論文的規(guī)定，同意學(xué)校保留并向有關(guān)部門送交論文的復(fù)印件和電子版本，允許論文被查閱和借閱。本人授權(quán)

3、曲阜師范大學(xué)，可以采用影印或其他復(fù)制手段保存論文，可以公開發(fā)表論文的全部或部分內(nèi)容。作者簽名：甲不堪日期：9OLO06、20導(dǎo)師簽名：弓妞磕日期：汕(?！?●●曲阜師范大學(xué)碩士學(xué)位論文ABSTRACTSincecarbonnanotubeswerediscoveredbyJapanesescholarnjimain1991，nanomaterialhasbecomeahotspotofmaterialsciencefieldforth

4、eiruniquepropertiesandpotentialapplicationTheyexhibitmanyeffectssuchasbeaerthermalandelectricconductiveandotherphysicalorchemicalpropertiesManyexperimentalandtheoreticalstudieshaveshownthatthenanotubeswillhave、杭delypoten

5、tialapplicationsinconstructingnano—scaleelectronicdevices，monitorhydrogenstorage，hi曲strengthfibersandSOoninthefutureInadditionnanotubularmaterialshavealsobeenwidelystudiedassupportsfornanoscopicmetalcatalystsRecentBaoPfa

6、1foundastrikingenhancementofthecatalyticactivityofRhparticlesconfinedinsideCNTsfortheconversionofCOandHEtoethan01SocarbonnanotubesalsohavepotentialapplicationinpromotingcatalyticreactionTheBNnanotubeisanothernanotubularm

7、aterialsynthesizedinlaboratoryafterthediscoveryofcarbonnanotubcsThoughtheyalealikeintheirstructures，buttheelectronicpropertyofBNnanotubesisdifferentfromthatofcarbonnanotubesTheelectronicpropertiesofCNTsmayrarlgefrommetal

8、lictosemiconductingwiththestrongdependenceonchiralityanddiameterwhileBNNTsexhibitrelativelyuniformsemiconductingbehavior謝mawidebandgapweaklydependentongeometricalconfigurationBeside，BNnanotubcstogether謝tllother：twocharac

9、tersofhightemperatureenduranceandantioxidantabilitymakeBNnanotubesawiderapplicationprospectsWiththeexplositveofhi曲perfomancecomputercomputationalsimulationplaysaveryimportantroleinscienceandtechnologyItbecomesthethirdext

10、remelypowerfultooltostudyphysicalworldfollowingexperimentsandtheoriesItisabridgebetweentheoryandexperimentsandtheoriesandhelpsUStostudyregionswhicharenotaccessibleexperimentallyThereexisttwokindsofcomputationalmethodstos

11、tudynanoscalematerialsOneisempiricalorsemiempiricalmethod；theotherisabinitioorfirstprinciplecalculationInthisthesis，thedensityfunctionalcalculationswereperformedtoinvestigatetheatomicandelectronicstructuresofRhfilledcarb

12、on／boronnitridenanotubesThefirstpartintroducesthetheoreticalfundamentalsthatweusedinOurresearchworkThesecondpartintroducesthemainworkdoneduringmymaster’SstudyThefollowsgivesaintroductionI硼1eTheoreticalFundamentalsUsedinO

13、urResearchWbrkIncharter2，wegiveabrieflydescribedofthefirstprinciplecalculationandDmoljpackageIITheTheoreticalStudyofRh—filledcarbon／boronnilridenanotubesIncharter3，westudythestructure，themechanical，electronical，thermalan