Journal of Material Sciences & Engineering

Yang Song

Publications

• Research Article
  Theoretical Study of the Effect of an Fe Interlayer on the Formation of Graphene on a Diamond (111) Surface
  Author(s): Yang Song and Karin LarssonYang Song and Karin Larsson
  
  The effect by a catalytic Fe interlayer on the formation of graphene onto a diamond (111) substrate, has been studied by using DFT calculations under perodict boundary conditions. With varying the Fe interlayer thickness from two to five atomic layers, geometry optimized diamond//Fe//graphene multilayer models were obtained. A general result was that the Fe atoms are ontop positioned on both the graphene carbon atoms and on the diamond carbon atoms. Moreover, both the interfacial diamond//Fe and Fe//graphene adhesion energies were calculated and compared. As a result, the interaction between graphene and the iron layer, which was indentified as of an electrostatic nature, was found to be weak (-12.3 to -10.5 kJ/mol per graphene C atom) and propotional to the thickness of the Fe layer. The thicker the Fe interlayer, the stronger was the adhesion energy. On the contrary, the adhesion en.. Read More»
  

  Abstract PDF