Elastic properties of diamane
Polina V. Polyakova, Leysan Kh. Rysaeva, Ramil T. Murzaev, Д. С. Лисовенко, Julia A. Baimova
Abstract
Diamane is a two-dimensional carbon-based structure coated with hydrogen atoms. The stiffness constants of diamane are studied by molecular dynamics simulation. These constants are used for an analytical calculation of Young’s modulus, Poisson’s ratio, and shear modulus. Two different morphologies are considered, namely, AA diamane and AB diamane. Moreover, both morphologies can contain hydrogen or be without it. It is found that pristine diamane without hydrogen demonstrates higher stiffness constants due to the changes in hybridization. At the same time, the difference in the values of the constants for the two diamane morphologies AA and AB is insignificant. All the obtained results are compared with elastic constants of graphene and diamond calculated by the same method and obtained from literature. Young’s modulus of pristine diamane equal to 1182 GPa is close to that of for graphene diamond.