论文标题
石墨烯的氟模式：氟含量和温度的影响
Fluorine patterning of graphene: Effects of fluorine content and temperature
论文作者
论文摘要
在本文中，我们提出了一种成功生成部分氟化石墨烯结构的方法。在大型DFT数据集上优化的计算简单模型快速，精确地预测了实验观察到的结构。从在广泛的合成温度下对氟化石墨烯的结构多样性的分析，可以确定一般的结构模式，并确定其成就的条件。此外，为了促进对氟化石墨烯的进一步研究，我们提出了一个现有的GENCF代码，该代码实现了所描述的结构发生器。
In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large DFT dataset quickly and precisely predicts experimentally observed structures. From the analysis of the structural diversity of fluorinated graphene in a wide range of synthesis temperatures, the general structural patterns are identified and the conditions for their achievement are determined. In addition, to facilitate further studies of fluorinated graphene, we present a ready-to-use GenCF code that implements the described structure generator.
