【摘要】：二維黑磷材料因其優(yōu)異的電學(xué)性能,目前備受關(guān)注。與石墨烯不同,其相對(duì)應(yīng)的一維材料,即黑磷納米管,并沒(méi)在實(shí)驗(yàn)中發(fā)現(xiàn)并成功制備。在理論或?qū)嶒?yàn)中找到一種能夠成功制備黑磷納米管的方法顯得尤為緊迫。本文采用分子動(dòng)力學(xué)方法,嘗試討論以碳納米管為軸(基底材料),通過(guò)誘發(fā)具有非鈍化邊界的矩形黑磷納米片自組裝的方法制作黑磷納米管。研究取得如下成果:其一,研究黑磷納米帶在低溫(≤50K)下,矩形黑磷片沿著可自由轉(zhuǎn)動(dòng)的碳納米管卷曲成管的自組裝過(guò)程。討論了碳納米管手性、半徑以及系統(tǒng)溫度等因素對(duì)自組裝過(guò)程的影響。在8K條件下,當(dāng)黑磷片具有完美長(zhǎng)度時(shí)可以形成黑磷納米管;如保證碳管管徑相同,則斜手性碳管誘發(fā)自組裝成管需要更長(zhǎng)的時(shí)間;在50K以及以上時(shí),即使具有完美長(zhǎng)度的黑磷片也難以被碳納米管吸引并纏繞成管。該工作證實(shí)了采用自組裝方式制作黑磷納米管的猜想。其二,在制備用于自組裝的長(zhǎng)黑磷片實(shí)驗(yàn)中,黑磷片表面可能會(huì)吸附短小的碎片,即被污染。為了考察受污染的黑磷片(BP1)自組裝成管的可行性,本文選用小的方形黑磷片(BP2)作為碎片,考察碎片BP2在BP1上的位置對(duì)于BP1自組裝結(jié)果的影響。當(dāng)BP1介于BP2和碳納米管之間時(shí),具有理想長(zhǎng)度的BP1可以自組裝成納米管,期間,BP2在BP1內(nèi)的相當(dāng)位置影響黑磷納米管的手性,即可能得到斜手性黑磷納米管。當(dāng)BP2介于BP1和碳納米管之間時(shí),無(wú)論BP2在BP1表面的相對(duì)位置如何,BP1都不能自組裝成納米管。上述研究工作為制作黑磷納米管提供參考。
[Abstract]:Due to its excellent electrical properties, two-dimensional black phosphorus materials have attracted much attention. Unlike graphene, the corresponding one-dimensional material, black phosphorus nanotubes, was not found in the experiment and successfully prepared. It is urgent to find a way to successfully prepare black phosphorus nanotubes in theory or experiment. In this paper, using molecular dynamics method, we try to discuss the fabrication of black phosphorus nanotubes using carbon nanotubes as the axis (substrate material) by inducing self-assembly of rectangular black phosphorus nanoparticles with non-passivating boundary. The main results are as follows: firstly, the self-assembly process of black phosphorus nanotubes at low temperature (鈮，

本文編號(hào)：2172195