本文關(guān)鍵詞：基于密度泛函理論對低維功能化納米材料結(jié)構(gòu)和性質(zhì)的第一性原理研究　出處：《青島大學(xué)》2017年碩士論文　論文類型：學(xué)位論文

  更多相關(guān)文章： 功能化納米材料 密度泛函理論 能隙 酸性

【摘要】：近年來,低維納米材料的合成和性質(zhì)的研究成為國內(nèi)外的熱點(diǎn)研究領(lǐng)域,引起了人們的廣泛關(guān)注。利用多種方式對低維納米材料進(jìn)行修飾和改造,拓寬其應(yīng)用領(lǐng)域是人們關(guān)注的焦點(diǎn)。從理論上研究修飾納米材料的結(jié)構(gòu)和性質(zhì)將對于其在實(shí)驗(yàn)和工業(yè)化上的應(yīng)用有著指導(dǎo)性的意義。本文采用密度泛函理論對羧基修飾的碳納米材料和鍺烯-二硫化鉬異質(zhì)結(jié)的結(jié)構(gòu)和性質(zhì)進(jìn)行了系統(tǒng)的理論研究,以期對實(shí)驗(yàn)和工業(yè)化利用相關(guān)納米材料提供合理化建議。首先,本文使用M05-2X/6-31G*方法研究了羧基修飾的扶手椅型(n,n)和鋸齒形(n,0)單壁碳納米管和石墨烯的酸性�；诿芏确汉碚摻Y(jié)合熱力學(xué)循環(huán)方法對羧基功能化的碳納米管和石墨烯的酸性強(qiáng)度進(jìn)行預(yù)測,著重分析了碳納米管的直徑、長度、手性、缺陷以及羧基官能團(tuán)修飾位置對功能化的碳納米管在氣相和液相中的酸性的影響,并與羧基功能化的石墨烯的酸性強(qiáng)度進(jìn)行比較。理論預(yù)測得到的pKa數(shù)據(jù)將為羧基功能化的低維碳材料在不同領(lǐng)域的應(yīng)用拓展提供指導(dǎo)。其次,利用GGA-PBE方法對鍺烯-二硫化鉬異質(zhì)結(jié)的結(jié)構(gòu)和電子性質(zhì)進(jìn)行了研究,并重點(diǎn)考察了外加垂直電場的影響。結(jié)果表明鍺烯與二硫化鉬之間的范德華作用可以成功的打開鍺烯的帶隙,但又能有效的保持兩種材料的電子性質(zhì)。調(diào)節(jié)外加電場的方向和強(qiáng)度可以對帶隙的大小進(jìn)行有效的調(diào)控,并可以改變兩者之間電荷轉(zhuǎn)移的方向和強(qiáng)度。對該異質(zhì)結(jié)性質(zhì)的深入理解可為其在場效應(yīng)晶體管方面的應(yīng)用提供指導(dǎo)。最后,在B97D-6-31G*水平下研究了氨基修飾的碳納米管的幾何和電子結(jié)構(gòu)。研究了氨基修飾對于碳納米管的結(jié)構(gòu)和電荷分布的影響。
[Abstract]:In recent years, the research on the synthesis and properties of low-dimensional nanomaterials has become a hot research field at home and abroad, which has attracted extensive attention. The low-dimensional nanomaterials are modified and modified in various ways. The study of the structure and properties of modified nanomaterials in theory will be of guiding significance for their application in experiments and industrialization. In this paper, the density functional theory (DFT) is used to study carboxylic acid. The structure and properties of carbon nanomaterials and germane-molybdenum disulfide heterostructures were systematically studied. In order to provide reasonable suggestions for the experimental and industrial use of related nanomaterials. Firstly, the armchair type modified by carboxyl group was studied by M05-2X / 6-31G* method. Based on density functional theory (DFT) and thermodynamic cycle method, the acidity of carboxyl functionalized carbon nanotubes and graphene was predicted. The effects of the diameter, length, chirality, defects and the modification position of carboxyl functional groups on the acidity of functionalized CNTs in gas and liquid phase were analyzed. And compared with the carboxyl functionalized graphene acid strength. The predicted pKa data will provide guidance for the application of carboxyl functionalized low-dimensional carbon materials in different fields. Secondly. The structure and electronic properties of germane-molybdenum disulfide heterojunction were studied by GGA-PBE method. The results show that the van der Waals interaction between germane and molybdenum disulfide can successfully open the band gap of germanium. But it can effectively maintain the electronic properties of the two materials. Adjusting the direction and strength of the external electric field can effectively regulate the size of the band gap. The direction and intensity of charge transfer between the two can be changed. The further understanding of the properties of the heterojunction can provide guidance for the application of the field-effect transistors. The geometry and electronic structure of amino-modified carbon nanotubes were studied at B97D-6-31G * level, and the effects of amino modification on the structure and charge distribution of carbon nanotubes were studied.
【學(xué)位授予單位】：青島大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：TB383.1;O641.1

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