论文标题
核量子效应在石墨烯中H和D散射中
Nuclear Quantum Effects in Scattering of H and D from Graphene
论文作者
论文摘要
我们介绍了H/D中核量子效应与石墨烯的详细研究，将经典，量子和混合量子/经典模拟与散射实验的结果进行了比较。当使用环聚合物分子动力学包括核量子效应时，与实验得出的粘性概率一致。具体而言，碳原子的量子运动增强了粘性，表明对石墨烯声子的准确描述对于捕获吸附动力学很重要。我们还发现牛顿力学引起的逆H/D同位素效应。
We present a detailed study of the nuclear quantum effects in H/D sticking to graphene, comparing classical, quantum and mixed quantum/classical simulations to results of scattering experiments. Agreement with experimentally derived sticking probabilities is improved when nuclear quantum effects are included using ring polymer molecular dynamics. Specifically, the quantum motion of the carbon atoms enhances sticking, showing that an accurate description of graphene phonons is important to capturing the adsorption dynamics. We also find an inverse H/D isotope effect arising from Newtonian mechanics.
