Graphane is a quasi-two-dimensional material consisting of a single layer of fully hydrogenated graphene, with a C:H ratio of 1. We study nuclear quantum effects in the so-called chair-graphane by using path-integral molecular dynamics (PIMD) simulations. The interatomic interactions are modeled by a tight-binding potential model fitted to density-functional calculations. Finite-temperature properties are studied in the range from 50 to 1500 K. To assess the magnitude of nuclear quantum effects in the properties of graphane, classical molecular dynamics simulations have been also performed. These quantum effects are significant in structural properties such as interatomic distances and layer area at finite temperatures. The in-plane compressibility of graphane is found to be about twice larger than that of graphene, and at low temperature it is 9% higher than the classical calculation. The thermal expansion coefficient resulting from PIMD simulations vanishes in the zero-temperature limit, in agreement with the third law of Thermodynamics.

石墨烷是准二维材料，由单层完全氢化的石墨烯组成，C：H比为1。我们使用路径积分分子动力学（PIMD）研究了所谓的椅子石墨烯中的核量子效应。 ）模拟。原子间相互作用通过适合密度函数计算的紧密结合势模型进行建模。有限温度特性的研究范围为50到1500K。为评估石墨烯特性中核量子效应的大小，还进行了经典的分子动力学模拟。这些量子效应在有限温度下的结构特性（例如原子间距离和层面积）非常重要。发现石墨烷的面内压缩率大约是石墨烯的两倍。在低温下比传统计算高出9％。PIMD模拟产生的热膨胀系数在零温度极限内消失，这与热力学第三定律一致。