掺杂调节六方MgO纳米管的电子和化学吸附性质--理论研究
Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study
摘要：
氧化物材料提供了广泛的有趣的物理和化学性质。在纳米尺度上，氧化物的行为更加多样化，使这些材料有资格用于许多应用。在本研究中，我们使用密度泛函理论计算来研究不同长度的六角氧化镁纳米管的物理和化学性质。我们分析了Li、B、C、N和F掺杂对纳米管性能的影响。我们发现，所有的掺杂剂有利于边缘位置时，纳入纳米管。掺杂导致净磁化强度，其值取决于杂质的类型。以CO分子为探针，研究了未掺杂和掺杂MgO纳米管的吸附性能。我们的研究结果表明，掺杂剂的网站也显着改变化学反应性的中心。虽然原始的MgO纳米管吸附CO弱，非常强的吸附在掺杂剂的网站（B-，C-和N-掺杂的纳米管）或相邻的边缘原子（F-和Li-掺杂的纳米管）观察。我们的研究结果表明，氧化物材料中的杂质工程可能是一个有前途的战略，为开发新的材料，可能用作选择性吸附剂或催化剂。
英文摘要：
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT calculations to investigate the physical and chemical properties of small hexagonal MgO nanotubes of different length. We analyzed the effect of Li, B, C, N, and F doping on the properties of the nanotubes. We find that all dopants favor the edge positions when, incorporated into the nanotubes. Doping results in the net magnetization whose value depends on the type of the impurity. Using the CO molecule as a probe, we studied the adsorption properties of pristine and doped MgO nanotubes. Our results show that the dopant sites are also the centers of significantly altered chemical reactivity. While pristine MgO nanotubes adsorb CO weakly, very strong adsorption at the dopant sites (B-, C-, and N-doped nanotubes) or neighboring edge atoms (F- and Li-doped nanotubes) is observed. Our results suggest that impurity engineering in oxide materials can be a promising strategy for the development of novel materials with possible use as selective adsorbents or catalysts.
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