SiC衬底上石墨烯生长的原子机制:基于新型电荷转移键级势的大规模分子动力学模拟
材料科学
2018-03-13 v1
摘要
碳化硅的热分解是一种有前景的石墨烯制备途径。然而,石墨烯的原子生长机制仍不清楚。本文描述了一种新型电荷转移原子间势的开发。所提出的矢量化键级项可再现具有广泛特征的碳键。大规模热分解模拟使我们能够观察多环碳结构的连续生长过程。退火模拟揭示了多环碳结构转变为仅含六元环的平坦石墨烯的原子过程。此外,发现碳化硅衬底的表层原子增强了均匀石墨烯的形成。
引用
@article{arxiv.1802.07871,
title = {Atomistic mechanism of graphene growth on SiC substrate: Large-scale molecular dynamics simulation based on a new charge-transfer bond-order type potential},
author = {So Takamoto and Takahiro Yamasaki and Jun Nara and Takahisa Ohno and Chioko Kaneta and Asuka Hatano and Satoshi Izumi},
journal= {arXiv preprint arXiv:1802.07871},
year = {2018}
}
备注
Accepted for Physical Review B