Stone—Wales Graphane: Its Structure, Properties, and Thermal Stability

A new two-dimensional hydrocarbon material formed upon complete chemical bonding of hydrogen to the both sides of Stone-Wales graphene, which is a recently predicted new allotrope of graphene, is numerically studied. The band gap Eg = 5.48 eV, the binding energy, and bond lengths, as well as the electron and phonon densities states, are determined. The anisotropy of the Young modulus is revealed. The heating-induced processes of defect formation are studied by the real-time molecular dynamics method. It is shown that the main thermal decomposition channel is the desorption of atomic hydrogen. The second most important decomposition channel is the desorption of molecular hydrogen. For the main decomposition channel, the activation energy Ea = 2.62 eV and the frequency-dependent factor A = 1.1 × 1018 s−1 in the Arrhenius law are determined.