【摘 要】
：
采用密度泛函理论研究了氮化硼纳米管(Boron nitride nanotubes,BNNTs)及碳掺杂氮化硼纳米管对O2、NO2、F2气体小分子的气敏特性。计算了三种气体小分子吸附在氮化硼纳米管及
【机 构】
：
北京工业大学固体微结构与性能研究所,泰山学院物理与电子工程学院,
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采用密度泛函理论研究了氮化硼纳米管(Boron nitride nanotubes,BNNTs)及碳掺杂氮化硼纳米管对O2、NO2、F2气体小分子的气敏特性。计算了三种气体小分子吸附在氮化硼纳米管及碳掺杂氮化硼纳米管表面不同位置时的吸附能、相互作用距离,同时还计算得到了气体分子分别吸附在碳掺杂BNNTs不同位置时的电子态密度。研究结果表明,氮化硼纳米管对O2、NO2、F2气体分子比较敏感,碳掺杂氮化硼纳米管可以明显地改变其表面的化学反应活性,增强气体分子与氮化硼纳米管之间的相互作用。
The gas sensitivities of Boron nitride nanotubes (BNNTs) and carbon-doped BN nanotubes to small molecules of O2, NO2 and F2 gas were studied by using density functional theory. The adsorption energies and interaction distances of the three kinds of gas molecules adsorbed on the surface of boron nitride nanotubes and carbon-doped boron nitride nanotubes were calculated. At the same time, the adsorption of gas molecules on carbon-doped BNNTs Electronic state density at position. The results show that boron nitride nanotubes are sensitive to O2, NO2 and F2 gas molecules. Carbon-doped boron nitride nanotubes can significantly change the chemical reactivity of the surface and enhance the interaction between gas molecules and boron nitride nanotubes Interaction.
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