温度对石墨表面解理影响的计算研究
Computational investigation of the temperature influence on the cleavage of a graphite surface
摘要：
采用经典分子动力学研究了298 K ~ 2 K温度范围内石墨表面纳米粗糙结构的机械剥离行为。两种类型的层间相互作用进行了研究。对于成对的Lennard-Jones势，在所考虑的整个温度范围内，在纳米粗糙体的收缩期间，发生上部石墨烯层的完全去除。使用注册表依赖势，它考虑到电子离域的贡献，除了范德华力之一，得到的结果，表现出更明显的温度依赖性。在这种情况下，剥离发生在高于16 K的温度下，但从8 K开始下降到2 K，系统行为表现出质的变化，样品不裂解。结合模拟结果的分析估计表明，碳原子的π轨道重叠的贡献在石墨的剥离中起着重要的作用。
英文摘要：
Mechanical exfoliation of a graphite surface with an adhesive nanoasperity is studied under different temperatures ranging from 298 K to 2 K using classical molecular dynamics. Two types of the interlayer interaction are investigated. For a pairwise Lennard-Jones potential the complete removal of the upper graphene layer during the retraction of the nanoasperity occurs in the whole range of the temperatures considered. The results obtained using registry dependent potential, which takes into account electronic delocalization contribution besides the van der Waals one, exhibit more pronounced temperature dependence. In this case the exfoliation takes place for temperatures higher than 16 K, but beginning from 8 K down to 2 K the system behavior manifests qualitative changes with the absence of cleavage of the sample. Analytical estimates combined with the results of the simulations reveal that the contribution of the overlap of pi orbitals of carbon atoms plays an important role in the exfoliation of graphite.
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