Molecular dynamics study of energetics of graphene flakes
Molecular dynamics study of energetics of graphene flakes
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DOI：
10.1063/1.3259427
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发表时间：
2009-12
影响因子：
3.2
通讯作者：
T. Nakajima;K. Shintani
中科院分区：
文献类型：
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作者：
T. Nakajima;K. Shintani
对各种形状的石墨烯薄片进行了分子动力学模拟。获得了石墨烯片的平衡结构。处理了圆形、六角形和矩形石墨烯薄片，其尺寸从几埃到200埃不等。结果表明，对于小尺寸的圆形和六角形石墨烯薄片，边缘构型影响其平衡能量。各种长径比的石墨烯纳米带（GNR）在低温下达到平衡。具有锯齿形（ZZ）边缘的平衡石墨烯薄片的能量低于具有扶手椅（AC）边缘的平衡石墨烯薄片的能量。该结果与文献中的扫描隧道显微镜观察结果相对应。重建具有两种边缘配置的石墨烯薄片边缘上的原子键。这种重建边缘的键长小于它们内部原子键的长度。因此，自由石墨烯薄片会承受边缘压应力并......
Molecular dynamics simulations for graphene flakes of various shapes are performed. The equilibrium structures of graphene flakes are obtained. Round, hexagonal, and rectangular graphene flakes are dealt with, and their sizes are varied from a few angstroms to 200 A. It is shown that for round and hexagonal graphene flakes of small size, the edge configuration influences their energy in equilibrium. Graphene nanoribbons (GNRs) of various aspect ratios are equilibrated at low temperature. The energies of the equilibrated graphene flakes with zigzag (ZZ) edges are lower than the energies of the equilibrated graphene flakes with armchair (AC) edges. This result corresponds to the scanning tunneling microscopy observations in the literature. The atomic bonds on the edges of graphene flakes with both edge configurations are reconstructed. The bond lengths of such reconstructed edges are smaller than the lengths of the atomic bonds inside them. Therefore, free graphene flakes undergo compressive edge stress and...