本文選題：碳納米管 + 第一性原理��； 參考：《華北理工大學(xué)》2017年碩士論文

【摘要】：由于獨(dú)特的結(jié)構(gòu)和優(yōu)異的物理、化學(xué)、電學(xué)性質(zhì),碳納米管被認(rèn)為是制備高性能復(fù)合材料的理想增強(qiáng)體,其中Al基體和Cu基體碳納米管復(fù)合材料具有耐腐蝕、低密度、易加工等特性,具有非常廣闊的應(yīng)用前景。研究表明,碳納米管與Al和Cu浸潤(rùn)性差,影響了碳納米管與Al和Cu接觸界面的導(dǎo)電性。而摻雜能改善碳納米管與金屬接觸界面的導(dǎo)電性。本文采用基于密度泛函理論的第一性原理模擬研究了摻Fe碳納米管對(duì)Al原子的吸附,摻B(N)碳納米管對(duì)Cu原子的吸附以及含缺陷碳納米管對(duì)Al原子的吸附。目前,與B(N)摻雜相比碳納米管摻Fe的研究很少,并且Fe與碳納米管功函數(shù)接近,相互之間的導(dǎo)電性較好,因此特別研究了摻Fe對(duì)碳納米管導(dǎo)電性的影響。此外,本文還對(duì)含缺陷碳納米管的Al吸附特性進(jìn)行了研究。吸附能、能帶結(jié)構(gòu)和電荷分布的計(jì)算結(jié)果表明:摻Fe后,Al與碳納米管之間由物理吸附轉(zhuǎn)變?yōu)榛瘜W(xué)吸附,并提高了碳納米管與Al接觸界面的導(dǎo)電性;摻N提高了Cu與碳納米管之間的共價(jià)性鍵結(jié)合;摻B提高了Cu與碳納米管之間的離子性鍵結(jié)合,并改善了碳納米管與Cu接觸界面的導(dǎo)電性。51DB缺陷空位處吸附Al原子時(shí),吸附能增大近三倍,但電荷轉(zhuǎn)移量沒(méi)有提高;拓?fù)淙毕萜咴h(huán)中心處吸附Al原子時(shí),吸附能增加60%,電荷轉(zhuǎn)移量提高45%。因此,拓?fù)淙毕菘梢愿纳铺技{米管與Al接觸界面導(dǎo)電性。
[Abstract]:Because of its unique structure and excellent physical, chemical and electrical properties, carbon nanotubes are considered to be ideal reinforcements for the preparation of high performance composites. The Al matrix and Cu matrix carbon nanotube composites have the characteristics of corrosion resistance, low density, easy processing and so on. It has a very broad application prospect. The study shows that carbon nanotubes are infiltrated with Al and Cu. Poor sex affects the conductivity of the carbon nanotube interface with Al and Cu. Doping can improve the conductivity of the interface between the carbon nanotubes and the metal. This paper uses the first principle based on the density functional theory to simulate the adsorption of Al atoms with Fe carbon nanotubes, the adsorption of B (N) carbon nanometers to the Cu atom and the defective carbon nanometers. At present, there are few studies on the adsorption of Al atoms. Compared with B (N) doping, there are few studies on the incorporation of Fe in carbon nanotubes, and Fe is close to the work function of carbon nanotubes, and the conductivity of each other is good. Therefore, the effect of Fe on the conductivity of carbon nanotubes is specially studied. In addition, the adsorption properties of the Al in the nanotube containing defects are also studied. The adsorption energy and the energy of the adsorption energy are also studied in this paper. The calculation results of the band structure and charge distribution show that after the doping of Fe, the physical adsorption between Al and carbon nanotubes is converted to chemical adsorption, and the conductivity of the interface between the carbon nanotubes and the Al is enhanced, and the covalent bond bonding between Cu and the carbon nanotubes is enhanced by doping N, and B is improved by the doping of the ionic bond between the Cu and the carbon nanotubes, and the improvement of the bonding between the ionic bond and the carbon nanotube is improved. The adsorption energy increases nearly three times, but the charge transfer amount does not increase, while the charge transfer amount is not increased by the adsorption of Al atoms at the.51DB defect space at the contact interface of the carbon nanotube and Cu. The adsorption energy increases by 60% and the charge transfer amount increases 45%. when the center of the topology defect seven ring is located at the center. Therefore, the electrical conductivity of the carbon nanotube and Al interface can be improved by the topological collapse.
【學(xué)位授予單位】：華北理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類(lèi)號(hào)】：TQ127.11;TB383.1

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