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 $s{p}^3$-like single-atom vacancy presented higher adsorption energy than the $s{p}^2$-like one. Remarkably, PG lattices with a $s{p}^3$-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.

从理论上讲五角石墨烯（PG）是一种具有2D结构的新型碳同素异形体。PG揭示了有趣的气体传感特性。在这里，通过使用密度泛函理论计算理论上研究了与氧分子相互作用的有缺陷的PG晶格的结构和电子性质。结果表明PG晶格具有$s{p}^3$样单原子空位比 $s{p}^2$像一个。值得注意的是，PG晶格具有$s{p}^3$类缺陷通过改变带隙构型对分子取向表现出明显的选择性。重要的是，使用改进的Lennard-Jones（ILJ）电势获得了吸附能。