Graphene, a single-layer sheet of graphite, has potential as a remarkable material, particularly for electronics and composite applications. However, working with the material leaves molecular-scale rough edges, which spoil its properties. Theory-based computer simulations performed by researchers at DOE's Oak Ridge National Laboratory explain how a process called Joule heating cleans up the edges of the graphene as the carbon edges vaporize and then reconstruct at the higher, voltage-induced temperature. ORNL's computational simulations with quantum mechanical calculations explain how the process works. The research, first funded by Lab Directed Research and Development, with further funding by the Center for Nanophase Materials Sciences and DOE's Office of Science, was recently described in Science magazine.
Xiaoting Jia, Mario Hofmann, Vincent Meunier, Bobby G. Sumpter, Jessica Campos-Delgado, José Manuel Romo-Herrera, Hyungbin Son, Ya-Ping Hsieh, Alfonso Reina, Jing Kong, Mauricio Terrones, Mildred S. Dresselhaus, Science, 323 (2009)