论文标题
石墨烷的核量子效应
Nuclear quantum effects in graphane
论文作者
论文摘要
石墨烷是一种准二维材料，由单层完全氢化石墨烯组成，C：H比为1。我们使用途径 - 式式拨磷烷中的核量子效应，使用途径 - 集成分子动力学（PIMD）模拟。原子间相互作用是由适合密度功能计算的紧密结合电势模型建模的。在50至1500〜K的范围内研究了有限温度的特性。为了评估石墨烷性质中核量子效应的大小，还进行了经典分子动力学模拟。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）中具有重要意义。发现石墨烷的平面可压缩性大约是石墨烯的两倍，在低温下，它比经典计算高9 \％。与热力学第三定律一致，由PIMD模拟产生的热膨胀系数在零温度的极限中消失。
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.
