Grozev Ivan G, Kalchevski Dobromir A, Trifonov Dimitar V, Kolev Stefan K, Aleksandrov Hristiyan A, Popov Valentin N, Milenov Teodor I
"Acad. E. Djakov" Institute of Electronics, Bulgarian Academy of Sciences, 72 Tsarigradsko Chaussee Blvd., 1784 Sofia, Bulgaria.
Faculty of Chemistry and Pharmacy, Sofia University "St. Kliment Ohridski", 1 J. Bourchier Blvd., 1164 Sofia, Bulgaria.
Nanomaterials (Basel). 2025 May 11;15(10):723. doi: 10.3390/nano15100723.
This work presents a complete energy model for graphene flakes' growth with the fewest possible dangling bonds. The model is based on a simple equation that describes the binding energy of graphene flakes consisting of up to 10,000 carbon atoms. Moreover, we demonstrate that the model can accurately calculate the binding energy of a topologically and geometrically diverse array of graphene flakes. According to our calculations, the model can predict the binding energy of a graphene flake with a deviation error of about 2-3%. Hence, we envision that the complete energy model for graphene flakes presented here could be utilized as a novel alternative to conventional Monte Carlo simulation methods used to study graphene growth.
这项工作提出了一种用于石墨烯薄片生长的完整能量模型，该模型具有尽可能少的悬空键。该模型基于一个简单的方程，该方程描述了由多达10,000个碳原子组成的石墨烯薄片的结合能。此外，我们证明该模型可以准确计算拓扑和几何形状多样的石墨烯薄片阵列的结合能。根据我们的计算，该模型可以预测石墨烯薄片的结合能，偏差误差约为2-3%。因此，我们设想这里提出的石墨烯薄片完整能量模型可以作为研究石墨烯生长的传统蒙特卡罗模拟方法的一种新颖替代方法。
