Ioffe Physical-Technical Institute of the Russian Academy of Sciences, 26 Polytechnicheskaya, St. Petersburg 194021, Russia.
J Chem Phys. 2012 Apr 7;136(13):134702. doi: 10.1063/1.3698194.
We present results of application of the kinetic Monte Carlo technique to simulate argon adsorption on a graphite surface at temperatures below and above the triple point. We show that below the triple point the densification of the adsorbed layer with loading results in the rearrangement of molecules to form a hexagonal structure, which is accompanied by the release of an additional heat, associated with this disorder-order transition. This appears as a spike in the plot of the heat of adsorption versus loading at the completion of a monolayer on the surface. To describe the details of the adsorbed phase, we analyzed thermodynamic properties and the effects of temperature on the order-disorder transition of the first layer.
我们展示了应用动力学蒙特卡罗技术模拟氩气在低于和高于三相点温度下在石墨表面吸附的结果。我们表明，在三相点以下，随着负载的增加，吸附层的致密化导致分子重新排列形成六方结构，同时伴随着额外热量的释放，这与这种无序-有序转变有关。这在吸附热与表面单层完成时的负载的关系图上表现为一个尖峰。为了描述吸附相的细节，我们分析了热力学性质和温度对第一层有序-无序转变的影响。
