论文标题
氮取代和表面重建在稳定的单层钻石上的作用
Roles of Nitrogen Substitution and Surface Reconstruction on StabilizingNon-passivated Single-layer Diamond
论文作者
论文摘要
单层钻石或二氧化合物被n原子取代，有助于钻石状结构稳定而不会进行任何钝化。在DiaMane中的N替代中的四分之一，垂直堆叠为NCCC，被认为是由形成Pandey $π$链结构的表面重建稳定的，并且具有抗磁性特性。半n替换为DiaMane，垂直堆叠为NCCN可以是稳定的，并占上风形式。它的弹性常数产生的高值，例如，其$ c_ {11} $的数量是钻石的两倍，其$ c_ {33} $仅比钻石低21 \％。与其他分层的氮化碳相比，NCCN相是10 GPA的亚稳态相，显示可能创建的途径。
Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface reconstruction forming Pandey $π$ chain structure and has an antiferromagnetic property. Half N substitution in diamane, vertically stacking as NCCN can be stable and prevails the diamane form. Its elastic constants yield high values, for example, its $C_{11}$ is as twice as diamond and its $C_{33}$ is only 21\% lower than diamond. The NCCN phase is a metastable phase at 10 GPa compared with other layered carbon nitride phases showing the possible pathway to be created.
