College of Engineering

In spite of significant efforts to investigate the ability of hydrogenated and fluorinated graphene to conduct heat, little research has focused particularly upon their other thermal properties, such as thermal contraction and heat capacity, which have implications for the development of thermal nanotechnology. In an attempt to determine these thermal properties, a few experiments have been carried out, with rather conflicting results. In the present study, calculations were performed using molecular dynamics to investigate the thermal properties of graphane and fluorographene and especially the phenomena involved. The thermal expansion coefficients and heat capacities of the two-dimensional materials were determined at different temperatures. The results indicated that graphane is thermally contracted more significantly than graphene. The calculated molar heat capacity at constant volume is about 25.00 J/(mol·K) for graphene and about 29.26 J/(mol·K) for graphane. The specific heat capacity of fluorographene is always lower than that of graphane. A negative relationship does exist between the binding energy and the temperature.