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  本文選題：鋸齒型硅納米管 + 新型硅烯及硅納米管　； 參考：《新疆師范大學》2017年碩士論文

【摘要】：本文采用密度泛函理論(density functional theory,DFT)研究了單、雙壁硅管狀團簇及對應的鋸齒型硅納米管(silicon nanotubes,SiNTs)的結構衍生、電子性質(zhì)和新型硅烯(Silicene)、單壁SiNTs的穩(wěn)定性及電子性質(zhì)。論文主要包括以下內(nèi)容及結果:1.研究了單、雙壁鋸齒型SiNTs從團簇到其對應的納米管的結構衍生和電子性質(zhì)。其中,著重探討單、雙壁SiNTs核的形貌和逐層生長過程。主要結論有:單壁的SiNTs核由多個五邊形構成,雙壁的SiNTs核由單壁的核與管狀團簇經(jīng)口口相接形成;在SiNTs的生長過程中,五邊形和七邊形起到了重要的生長作用。此外,還研究了有限長單、雙壁SiNTs的結構特征。最后,基于有限長穩(wěn)定的SiNTs,利用周期性邊界條件(PBC)研究無限長單、雙壁SiNTs的電子特性。研究結果表明,所有的單、雙壁鋸齒型SiNTs都具有窄帶隙能帶結構。2.研究了新型的Silicene和相應單壁SiNTs的穩(wěn)定性及其電子性質(zhì)。主要結論有:新型的Silicene和相應單壁SiNTs是由四元環(huán)和八元環(huán)交替構成;新型Silicene具有sp2雜化新型,基于不同的手性結構,單壁SiNTs具有sp3雜化或sp2-sp3雜化形式。電子特性的研究結果表明,新型的Silicene具有金屬特征,新型SiNTs都是直接帶隙半導體。
[Abstract]:The structure derivation, electronic properties and stability and electronic properties of single, double-walled silicon tubular clusters and their corresponding serrated silicon nanotubes are studied by density functional theory (DFT). This paper mainly includes the following contents and results: 1. The structure derivation and electronic properties of single and double wall serrated SiNTs from clusters to corresponding nanotubes have been studied. Among them, the morphology and growth process of single and double wall SiNTs nuclei are discussed. The main conclusions are as follows: single wall SiNTs nucleus is composed of several pentagons, double wall SiNTs nucleus is formed by single wall nucleus and tubular cluster through mouth, pentagonal and heptagon play an important role in the growth of SiNTs. In addition, the structural characteristics of finite single and double wall SiNTs are studied. Finally, the electronic properties of infinite single and double wall SiNTs are studied by using periodic boundary conditions based on the finite length stable SINTs. The results show that all single and double wall serrated SiNTs have narrow band gap band structure. 2. The stability and electronic properties of new Silicene and corresponding single wall SiNTs are studied. The main conclusions are as follows: the new Silicene and the corresponding single-wall SiNTs are composed of quaternary ring and octa-ring alternately, and the new Silicene has sp2 hybrid novel, based on different chiral structure, the single-wall SiNTs has sp3 hybrid or sp2-sp3 hybrid. The results show that the new Silicene has metal characteristics and the new SiNTs is a direct band gap semiconductor.
【學位授予單位】：新疆師范大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：TB383.1;O469

【參考文獻】

相關期刊論文 前3條

1 Yuanshuai Zhu;Zhibei Qu;Guilin Zhuang;Wulin Chen;Jianguo Wang;;Coronal multi-walled silicon nanotubes[J];Journal of Energy Chemistry;2013年03期

2 王廣厚;原子團簇的穩(wěn)定結構和幻數(shù)[J];物理學進展;2000年01期

3 王廣厚;團簇物理的新進展（Ⅰ）[J];物理學進展;1994年02期

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本文編號：1836649