• 文献标题:   Formation of graphene on BN substrate by vapor deposition method and size effects on its structure
  • 文献类型:   Article
  • 作  者:   GIANG NH, HANH TTT, NGOC LN, NGA NT, VAN HOANG V
  • 作者关键词:  
  • 出版物名称:   PHYSICA BCONDENSED MATTER
  • ISSN:   0921-4526 EI 1873-2135
  • 通讯作者地址:   Ton Duc Thang Univ
  • 被引频次:   1
  • DOI:   10.1016/j.physb.2017.12.066
  • 出版年:   2018

▎ 摘  要

We report MD simulation of the growth of graphene by the vapor deposition on a two-dimensional hBN substrate. The systems (containing carbon vapor and hBN substrate) are relaxed at high temperature (1500 K), and then it is cooled down to room one (300 K). Carbon atoms interact with the substrate via the Lennard-Jones potential while the interaction between carbon atoms is computed via the Tersoff potential. Depending on the size of the model, different crystalline honeycomb structures have been found. Structural properties of the graphene obtained at 300 K are studied by analyzing radial distribution functions (RDFs), coordination numbers, ring statistics, interatomic distances, bond-angle distributions and 2D visualization of atomic configurations. We find that the models containing various numbers of atoms have a honeycomb structure. Besides, differences in structural properties of graphene formed by the vapor deposition on the substrate and free standing one are found. Moreover, the size effect on the structure is significant.