單壁奈米碳管(SWCNT)和氮化硼奈米管(BNNT)優異的物理性質與電子性質使他們在複合材料添加劑與氣體感測器等其他廣泛應用引起了極大的關注。在本研究中我們利用第一原理Vienna Ab-initio Simulation Package（VASP）研究不同氣體分子於奈米管上的吸附行為。我們首先研究了奈米碳管的潤濕性，此性質為決定兩種材料結合的重要特性。在此研究中，我們計算了水單體與水二聚體在(5,5)奈米碳管及硼摻雜(5,5)奈米碳管的相互作用。我們的結果表明在高濃度的硼摻雜下可以獲得較大的吸附能，而從電子性質分析指出水二聚體與硼摻雜(5,5)SWCNT的吸附作用形成B-O配位鍵，而電子再通過OH··π作用傳遞至水二聚體。此協同效應增強水二聚體與硼摻雜(5,5)SWCNT的吸附作用。這一部分我們發現，通過摻雜硼原子到奈米碳管的表面改質可以有效地改善奈米碳管固有的疏水性而增強它的的潤濕性質。
其次，我們研究SWCNT與BNNT通過硼或鋁摻雜對三種含氯的化合物:氯苯(CB)、多氯聯苯(PCBs)和四氯雙苯環戴奧辛(TCDD)的偵測。CB是一種典型具有毒的芳香有機揮發物(VOCs)，也被常作為生產戴奧辛的前驅物，而PCB和TCDD是兩種毒性最大的戴奧辛化合物，於此部分我們研究了戴奧辛化合物適用的感測系統。從我們的結果表明，CB只透過微弱的物理吸附與純SWCNT和BNNT及B-SWCNT作用，而藉由鋁摻雜於奈米管與CB作用我們發現強烈的化學作用與Al-Cl配位鍵生成。除了分子及管子之間的吸附能外，電導率的變化為感測機制最為關鍵的因素。於此，從我們的計算結果發現，鋁摻雜在BNNT上對於CB的偵測有著高靈敏度。從CB的結果我們進一步探討BNNT與PCB和TCDD的偵測機制。我們發現PCB和TCDD在與鋁摻雜的BNNT上分別生成Al-Cl與Al-O配位鍵而呈現較大的吸附能。再者，從電導率的變化可得知，摻雜鋁的BNNT對PCB有著極高度的靈敏性。而在TCDD的系統中儘管對鋁摻雜的BNNT電導率變化不大，但在鋁摻雜(5,5)BNNT顯示出TCDD感測器的特質而在鋁摻雜(8,0)BNNT則呈現對TCDD電阻式感測器的性質。從我們的研究中指出透過鋁摻雜的BNNT可以增強對含氯物質的靈敏度特別是對PCB分子。我們期望未來能藉由理論計算分析出更適合之材料，提供傳統實驗以外之方法，在此提出新的觀點，以供實驗學家參考。

Single-walled carbon nanotubes and boron-nitride nanotubes have been attracted great researcher put effort into it because of their extraordinary physical properties, such as mechanical properties, high specific surface area, and chemical inertness. Both tubes have been attracted tremendous attention in a wide range of applications, such as chemical gas sensors. In this thesis, we investigated the adsorption behavior of different gas molecules via various nanotubes by using DFT calculations. First, we studied the wettability of SWCNTs which is an important property for the adherence of two materials. In this part, we calculated the adsorption of water monomer and water dimer on the (5,5) SWCNT as well as the boron doped (5,5) SWCNT. Our results show that the larger adsorption energy can be obtained in the higher boron doping concentration. In addition, the electronic property analysis show that the interaction of water dimer and B-(5,5) SWCNT form a B-O dative bond, and the electrons are transferred from the SWCNT to the water dimer through the OH··π interaction. These interactions between water dimer and SWCNTs are strongly cooperative. Thus, we can expect that through surface modification of doping boron atoms into SWCNT can efficiently improve the wettability of SWCNT to tune the inherent hydrophobic properties of SWCNT.
Second, we studied the sensing behavior of both SWCNT and BNNT via boron or aluminum doping towards three chlorine containing species: chlorobenzene (CB), polychlorinated biphenyls (PCBs), and 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD). CB is a typically harmful aromatic VOCs and has been evidenced to be the primary precursors of dioxin formation in industrial processes; while PCB and TCDD are two of the most toxic dioxin-like compounds. Our results reveal that CB can be physisorbed on pristine SWCNT and BNNT as well as B-SWCNT, whereas CB can strongly chemisorb on Al-doped nanotubes by forming Al-Cl dative bond. Moreover, the most important key factor of the sensing mechanism is not only by the adsorption energy but also by the conductivity change. Therefore, the calculations indicate that Al-doped BNNT revealed high sensitivity toward to the CB detection. Besides, we found that both PCB and TCDD also present the large adsorption energies on the Al-doped BNNTs by forming the Al-Cl as well as Al-O dative bonds, respectively. In the calculated conductivity change, we found that both aluminum modified BNNTs possess the extremely large conductivity change of about 105 to 106 after detecting PCB molecule, showing a very excellent sensitivity toward the PCB molecule. However, although the conductivity changes of TCDD on Al-BNNTs are small, the Al-(5,5) BNNT shows the characteristic of conductive TCDD sensor while the Al-(8,0) BNNT demonstrates a resistive sensor toward TCDD molecule. This work reveals that the Al-doped BNNTs can actually enhance the sensitivity of the chlorine containing species, especially for the PCB molecule.

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