氢分子同位素在镀氪石墨表面吸附的量子蒙特卡罗模拟
Molecular hydrogen isotopes adsorbed on krypton-preplated graphite: Quantum Monte Carlo simulations
摘要：
本文用量子蒙特卡罗模拟方法研究了低温下正氘和仲氢在预镀氪原子层的石墨衬底上的吸附。我们的模型明确地包括衬底的介电常数。这些吸附膜的能量和结构特性的计算范围内的氢覆盖。热力学稳定的吸附膜是固体，没有明显的证据表明任何液体相。在这个系统中，直到零温度，正氘和仲氢的量子交换基本上是不存在的;因此，这个系统在这个极限下没有超流性。我们的模拟提供了在低温下稳定的畴壁流体的证据，与最近的实验观察一致。
英文摘要：
Adsorption of ortho-deuterium and para-hydrogen films on a graphite substrate, pre-plated with a single atomic layer of krypton, is studied theoretically by means of quantum Monte Carlo simulations at low temperature. Our model explicitly includes substrate corrugation. Energetic and structural properties of these adsorbed films are computed for a range of hydrogen coverages. Thermodynamically stable adsorbed films are solid, with no clear evidence of any liquid-like phase. Quantum exchanges of ortho-deuterium and para-hydrogen are essentially absent in this system, down to zero temperature; consequently, this system displays no superfluidity in this limit. Our simulations provide evidence of a stable domain wall fluid at low temperature, consistently with recent experimental observations.
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