DFT Studiy on the Properties of White Graphene Triangular Nanoflakes
邱珮盈1*, 周承勳1, 洪祐明1
* presenting author:Yu-Ming Hung, email:ymhung@faculty.pccu.edu.tw
Graphene is a one-atom thick carbon nanosheet with technical importance. White graphene, the isoelectronic BN counterpart of graphene certainly has drawn attention as well. Unlike the antiferromagnetic zigzag graphene ribbon, zigzag graphene triangluar nanoflakes (GR-TNF) are ferromagnetic. Here we employed the B3LYP/6-31G* method to investigate the properties of white graphene TNF, i.e. BN-TNFn, where n is the number of hexagonal ring along each flake edge. The magnetism is quite different from GR-TNFn. Properties of defective BN-TNFn with vacancies and dopants will also be reported.


Keywords: Graphene, White Graphene , Triangular nonoflakes, Magnetic properties, Zigzag