碳納米管吸附腺嘌呤及硼氮共摻的第一性原理研究
發(fā)布時間：2018-08-13 17:04
【摘要】：碳納米管作為新時代的納米材料,具有很多優(yōu)點：比如大的比表面積、強度高、韌性好等。這些優(yōu)良的物理和化學性質(zhì)在物理學界、化學界、甚至材料學界都引起了廣泛地關(guān)注。無論是實驗上還是理論上,科學家們都不斷進行的研究,結(jié)果表明,碳納米管等納米材料在電子器件、生物傳感器、建筑材料等很多方面均占用重要地位。本文根據(jù)當前已經(jīng)進行的研究進展情況,對碳納米管的摻雜和吸附進行了研究。摻雜方面,本文采用LDA/6-21G方法進行幾何結(jié)構(gòu)的優(yōu)化,HSE06/6-31G(?)進行能帶結(jié)構(gòu)的計算。吸附方面,采用LSDA、PBE、HSE06、B97D、wb97XD五種方法進行幾何結(jié)構(gòu)的優(yōu)化,HSE06/6-31G(?)進行能帶結(jié)構(gòu)的計算。同一種手性的氮化硼納米管進行對比分析,對比量選取：鍵長、鍵角、晶格常數(shù)、納米管直徑、態(tài)密度、能隙、摻雜濃度、形成能等參數(shù)。理論計算結(jié)果表明：摻雜方面,三種手性的碳納米管的幾何結(jié)構(gòu)和電子結(jié)構(gòu)均受到了影響,碳納米管的鍵長、鍵角最大值變大,最小值變小,晶格常數(shù)變大；隨著硼氮摻雜數(shù)量得增多,螺旋型和扶手椅型納米管的禁帶寬度變大,但對鋸齒型碳納米管的禁帶寬度影響不大；摻雜后,態(tài)密度圖中都在費米能級附近出現(xiàn)了雜質(zhì)峰；隨著摻雜數(shù)量的增多,體系的形成能呈線性增長。吸附方面,吸附了腺嘌呤分子后,三種手性的碳納米管的結(jié)構(gòu)變化不大,利用五種方法計算相同模型時,會出現(xiàn)小范圍的數(shù)值波動,在計算禁帶寬度時,ωB97XD計算出的結(jié)果與其他四種方法計算的結(jié)果相差較大。碳納米管在新型納米材料方面具有巨大的潛在應用價值,碳納米管因其獨特的性質(zhì),在將來會有更廣闊的應用前景。希望我們的理論計算結(jié)果能對以后的碳納米管摻雜及吸附方面奠定一定的基礎,特別是碳納米管吸附DNA和蛋白質(zhì)這樣在生物醫(yī)學上具有實際應用的方面,提供一些可靠的理論依據(jù)。
[Abstract]:Carbon nanotubes (CNTs) have many advantages, such as large specific surface area, high strength, good toughness and so on. These excellent physical and chemical properties have attracted wide attention in the field of physics, chemistry and even materials. Both experimental and theoretical studies have been carried out by scientists. The results show that carbon nanotubes and other nanomaterials play an important role in many aspects such as electronic devices, biosensors, building materials and so on. In this paper, the doping and adsorption of carbon nanotubes (CNTs) have been studied according to the research progress. In the aspect of doping, LDA/6-21G method is used to optimize the geometric structure of HSE 06 / 6-31G (?) The band structure is calculated. In the aspect of adsorption, the geometric structure of HSE06 / 6-31G (?) was optimized by using five methods of LSDA-PBE06-HSE06-B97D- wb97XD. The band structure is calculated. The same chiral boron nitride nanotubes were compared and analyzed with the following parameters: bond length, bond angle, lattice constant, diameter of nanotubes, density of states, energy gap, doping concentration, formation energy and so on. The theoretical calculation results show that the geometric and electronic structures of the three chiral CNTs are affected by doping. The bond length, the maximum bond angle, the minimum value and the lattice constant of the three chiral CNTs are increased. With the increase of boron nitrogen doping amount, the band gap of spiral and armchair nanotubes becomes larger, but it has little effect on the band gap of sawtooth carbon nanotubes, and the impurity peaks appear in the density diagram of states near Fermi level after doping. With the increase of doping amount, the formation energy of the system increases linearly. On the adsorption side, the structure of the three chiral carbon nanotubes has little change after the adsorption of adenine molecules. When the same model is calculated by five different methods, there will be a small range of numerical fluctuations. In the calculation of bandgap, the calculated results of 蠅 B97XD are quite different from those of the other four methods. Carbon nanotubes (CNTs) have great potential application value in new nano-materials. Because of their unique properties, carbon nanotubes will have a wider application prospect in the future. It is hoped that our theoretical results will lay a foundation for future carbon nanotubes doping and adsorption, especially in biomedical applications such as carbon nanotubes adsorption of DNA and protein. To provide some reliable theoretical basis.
【學位授予單位】：昆明理工大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TB383.1
本文編號：2181624
[Abstract]:Carbon nanotubes (CNTs) have many advantages, such as large specific surface area, high strength, good toughness and so on. These excellent physical and chemical properties have attracted wide attention in the field of physics, chemistry and even materials. Both experimental and theoretical studies have been carried out by scientists. The results show that carbon nanotubes and other nanomaterials play an important role in many aspects such as electronic devices, biosensors, building materials and so on. In this paper, the doping and adsorption of carbon nanotubes (CNTs) have been studied according to the research progress. In the aspect of doping, LDA/6-21G method is used to optimize the geometric structure of HSE 06 / 6-31G (?) The band structure is calculated. In the aspect of adsorption, the geometric structure of HSE06 / 6-31G (?) was optimized by using five methods of LSDA-PBE06-HSE06-B97D- wb97XD. The band structure is calculated. The same chiral boron nitride nanotubes were compared and analyzed with the following parameters: bond length, bond angle, lattice constant, diameter of nanotubes, density of states, energy gap, doping concentration, formation energy and so on. The theoretical calculation results show that the geometric and electronic structures of the three chiral CNTs are affected by doping. The bond length, the maximum bond angle, the minimum value and the lattice constant of the three chiral CNTs are increased. With the increase of boron nitrogen doping amount, the band gap of spiral and armchair nanotubes becomes larger, but it has little effect on the band gap of sawtooth carbon nanotubes, and the impurity peaks appear in the density diagram of states near Fermi level after doping. With the increase of doping amount, the formation energy of the system increases linearly. On the adsorption side, the structure of the three chiral carbon nanotubes has little change after the adsorption of adenine molecules. When the same model is calculated by five different methods, there will be a small range of numerical fluctuations. In the calculation of bandgap, the calculated results of 蠅 B97XD are quite different from those of the other four methods. Carbon nanotubes (CNTs) have great potential application value in new nano-materials. Because of their unique properties, carbon nanotubes will have a wider application prospect in the future. It is hoped that our theoretical results will lay a foundation for future carbon nanotubes doping and adsorption, especially in biomedical applications such as carbon nanotubes adsorption of DNA and protein. To provide some reliable theoretical basis.
【學位授予單位】：昆明理工大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TB383.1
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