First-Principles Study on the Three-Dimensional Structure of Graphane
Four kinds of three-dimensional structure of graphane are investigated using first-principles method. It is found that the energy of four different structures has little difference, so the conclusion can be drawn that the four structures are likely to exist synchronously in experiments.
Wei Pan and Jianghong Gong
W. W. Ju et al., "First-Principles Study on the Three-Dimensional Structure of Graphane", Key Engineering Materials, Vols. 434-435, pp. 803-804, 2010