碳化硅納米線-單壁納米管核殼異質(zhì)結(jié)構(gòu)的第一性原理研究.pdf

1、～獨創(chuàng)性聲明本人聲明所呈交的學(xué)位論文是本人在導(dǎo)師指導(dǎo)下進(jìn)行的研究工作及取得的研究成果。據(jù)我所知，除了文中特別加以標(biāo)注和致謝的地方外，論文中不包含其他人已經(jīng)發(fā)表或撰寫過的研究成果，也不包含為獲得或其他教育機構(gòu)的學(xué)位或證書而使用過的材料。與我一同工作的同志對本研究所做的任何貢獻(xiàn)均已在論文中作了明確的說明并表示謝意。學(xué)位論文作者簽名：簽字日期：年月日學(xué)位論文版權(quán)使用授權(quán)書本學(xué)位論文作者完全了解江西師范大學(xué)研究生院有關(guān)保留、使用學(xué)位論文的規(guī)定，

2、有權(quán)保留并向國家有關(guān)部門或機構(gòu)送交論文的復(fù)印件和磁盤，允許論文被查閱和借閱。本人授權(quán)江西師范大學(xué)研究生院可以將學(xué)位論文的全部或部分內(nèi)容編入有關(guān)數(shù)據(jù)庫進(jìn)行檢索，可以采用影印、縮印或掃描等復(fù)制手段保存、匯編學(xué)位論文。(保密的學(xué)位論文在解密后適用本授權(quán)書)學(xué)位論文作者簽名：簽字日期：年月日導(dǎo)師簽名：簽字日期：年月日AbstractSincesinglewallednanotubesareonedimensionalnanomaterialsw

3、ithhollowstructures，theycanbeusedasnewtemplatesforsynthesizingonedimensionalnano—materials，forexample，wecanfillsomematerialsintocarbonnanotubesbyuseofthecapillarityphenomenon，thussynthesizeonedimensionalnanoquantumwiresw

4、ithspecialproperties(suchasmagnetism，superconductiVi妙)Fillingtheinnercavitiesofcarbonnanotubeswithawiderarityofmaterials(Ag，Ni，Co，Se，S，Sb，andGe)wasalsoextensivelyinvestigatedIfwecombinethesingle—wallednanotubeswith13SICn

5、anowirestoformnanocoaxialcable，thephysical(suchasmechanicalandelectronic)propertiesmaybeimproved，whichcouldleadtotheimportantapplicationsinnanotechnologyforthenewnano—materials，egnanoscalmultiterminalelectronicdevicesand

6、lightemitingdiodeRecently，Mikhaeleta1hadsuccessfullysynthesizedtheSiC／carbonnanotubecore／shellstructure，whichenabletheresearchofthe13SiC／singlewallednanotubescoaxialcableheterostructuretObepossibleMoreinterestingly，theyf

7、oundtheatomicmigrationrateonthe13sicnanowiressurfacecoatedbycarbonnanotubesiShigherthanthatwithoutcarbonnanotubes，whichhencemakesourstudiesontheelectronicpropertiesofthepSiC／single—wallednanotubescore／shellstructuremeani

8、ngfulInthispaper，westudiedthestructuralandelectronicpropertiesof3SiC／singlewallednanotubescore／shellstructureusingfirstprinciplesmethodsItisfoundthatcoreshellheterojunctionstructures，formedbySiCnanowirescoatedwitheitherm

9、etallicorsemiconductingsinglewallednanotubes，showmetalliccharactersThemetallicityoftheheterojucntionsiscontributedbythenanotubesandthesurfaceatomsofSiCnanowiresThemetallicityoftheSiCnanowiresisdeterminedbyitsstructureHow

10、ever，themetallicityofthemetallic(15，0)andsemiconducting(16，0)carbonnanotubesresultsfromnotthedeformationofthecarbonnanotubes，butthechargetransferbetweencarbonnanotubesandSiCnanowiresSimilarly，themetallicityofthesinglewal

11、ledboronnitridenanotubealsooriginatesfromthechargetransferbetweencarbonnanotubesandSiCnanowiresOurresultsprovideacertaintheoreticalfoundationfortheapplicationofthe13SiC／single—wallednanotubescore／shellheterostructuresKey