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.
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
State University of Campinas（坎皮纳斯州立大学）；Rice University（莱斯大学）；University of South Florida（南佛罗里达大学）；College of Technology, University of Brasília（巴西利亚大学技术学院）
Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbons for application in lithium-ion batteries: a first-principles study
Graphene flakes with defective edge terminations: Universal and topological aspects, and one-dimensional quantum behavior
系统的紧束缚调查的电子光谱（作为磁场的函数）的三角形石墨烯纳米片与重建锯齿形的边缘，其中一系列的五边形和七边形，即5-7个缺陷，取代六边形的锯齿形边缘。对于具有这种reczag缺陷边缘的纳米片，重点放在拓扑方面和主导这些光谱的模式的连接上。具有reczag边缘终止的三角形石墨烯纳米片的电子光谱表现出某些独特的特征，除了众所周知的对于具有锯齿形边缘终止的石墨烯点出现的那些特征之外。这些独特的特征包括粒子-空穴对称性的破坏，它们与作为动量函数的能量的非线性色散有关，这可以解释为非相对论行为。与锯齿形薄片共享的一般拓扑特征包括由于有限尺寸而在零磁场和低磁场下出现能隙，在高磁场下形成相对论朗道能级，以及与整数量子霍尔效应相关的边缘态（所谓的Halperin态）的朗道能级之间的存在。拓扑结构，独特的reczag纳米片，出现在一个带内的负能量E_b < E < 0，并沿着一个单独的功能，形成一个恒定的能量线以外的这个条纹。能量条带的下限（E_b）与大小无关。一个主要的发现关注的连续Dirac-Weyl方程的适用性有限，因为后者不再现特殊的reczag功能。(See论文中的扩展摘要）。
