标题： 从氮化碳层中形成的新型纳米卷结构 显示英文标题

标题： Novel Nanoscroll Structures from Carbon Nitride Layers

摘要： 纳米卷是由片层卷曲成类似纸莎草纸的形态。 它们的开放端产生极大的径向灵活性，可以用于各种应用，从执行器到氢存储。 它们已成功地从不同材料中合成，包括碳和氮化硼。 在本研究中，我们通过完全原子化的分子动力学模拟，研究了一系列石墨烯状碳氮化物（CN）二维系统的卷曲动力学：g-CN、三嗪基（g-C3N4）和七嗪基（g-C3N4）。 碳氮化物（CN）结构自被预测为超硬材料以来一直受到广泛关注。 最近，石墨烯状碳氮化物（g-CN）结构已以不同的化学计量比和形态被合成。 通过将这些独特的CN特性与纳米卷固有的结构特性相结合，可以形成具有非常吸引人的机械和电子特性的新型纳米结构。 我们的结果表明，我们在此研究的所有CN结构都可以形成稳定的纳米卷。 由于CN片层已经合成，这些新的卷曲结构完全可行，并且在我们当前的技术范围内。 显示英文摘要

摘要： Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.