Al-Hamdani Yasmine S, Ma Ming, Alfè Dario, von Lilienfeld O Anatole, Michaelides Angelos
Thomas Young Centre and London Centre for Nanotechnology, 17-19 Gordon Street, London WC1H 0AH, United Kingdom.
Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.
J Chem Phys. 2015 May 14;142(18):181101. doi: 10.1063/1.4921106.
Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of -84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.
尽管最近有一系列实验和模拟研究，但仍缺乏对水分子与六方氮化硼相互作用强度的准确估计。在此，我们报告了水单体在周期性六方氮化硼片上吸附的量子蒙特卡罗结果，其给出的水单体相互作用能为 -84 ± 5 毫电子伏特。我们利用这些结果评估了几种广泛使用的密度泛函理论（DFT）交换相关泛函的性能，发现它们都有很大偏差。然而，不同吸附位点之间相互作用能的差异通过DFT能得到更好的再现。
