论文标题
O2吸附有缺陷的Penta-Graphene Lattices
O2 Adsorption on Defective Penta-Graphene Lattices
论文作者
论文摘要
理论上提出了五烯酸磷酸（PG）作为具有2D结构的新碳同质量。 PG揭示了有趣的气体传感特性。在这里，通过使用密度函数理论计算，对与氧分子相互作用的有缺陷的PG晶格的结构和电子特性进行了研究。结果表明，具有SP3样单原子空位的PG晶格比SP2样晶格具有更高的吸附能。值得注意的是，具有SP3样缺陷的PG晶格通过改变其带隙构型来表现出明显的分子方向选择性。重要的是，使用改善的Lennard-Jones（ILJ）电位获得吸附能。
Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an oxygen molecule were theoretically studied by employing density functional theory calculations. Results show that PG lattices with a sp3-like single-atom vacancy presented higher adsorption energy than the sp2-like one. Remarkably, PG lattices with a sp3-like defect presented a clear degree of selectivity for the molecule orientation by changing their bandgap configurations. Importantly, the adsorption energies were obtained using the improved Lennard-Jones (ILJ) potential.
