Platelets and ribbons of monolayer molybdenum disulfide (${\text{MoS}}_2$) exhibit characteristic electronic states along the edges, which tend to decouple from the extended states in the interior of the 2D extended structure. Under sulfur excess specifically triangular platelets are formed, which exhibit 1D extended electronic states with a pronounced catalytic activity along the edges. The present density-functional-based investigation shows that very similar electronic states occur also along the edges of holes inside an otherwise perfect, extended ${\text{MoS}}_2$ monolayer. For triangular defects, the edge states can delocalize around the hole. Density functional molecular dynamics simulations on 150 different nanoscale defect geometries and termination variants prove the high structural stability of hole defects in ${\text{MoS}}_2$ against further reconstructions and a thermodynamic propensity to participate in sulfur exchange reactions.

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具有蜂窝晶格结构的二维材料中的闭环缺陷状态：二硫化钼

单层二硫化钼的血小板和条带（${\text{硫化钼}}_2$) 沿边缘表现出特征电子态，这往往与 2D 扩展结构内部的扩展状态解耦。在硫过量的情况下，特别形成三角形片状体，其表现出一维扩展电子态，沿边缘具有明显的催化活性。目前的基于密度泛函的研究表明，非常相似的电子状态也发生在一个完美的、扩展的内部孔的边缘。${\text{硫化钼}}_2$单层。对于三角形缺陷，边缘状态可以在孔周围离域。对 150 种不同纳米级缺陷几何形状和终止变体的密度泛函分子动力学模拟证明了孔缺陷的高结构稳定性${\text{硫化钼}}_2$ 反对进一步重建和参与硫交换反应的热力学倾向。