Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
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DOI：
10.1063/1.4921106
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发表时间：
2015-05-14
影响因子：
4.4
通讯作者：
Michaelides, Angelos
中科院分区：
文献类型：
--
作者：
Al-Hamdani, Yasmine S.;Ma, Ming;Michaelides, Angelos
尽管最近进行了一系列的实验和模拟研究，但缺乏对水分子与六方氮化硼相互作用强度的准确估计。在这里，我们报告的量子Monte Carlo结果的水单体的吸附在周期性的六方氮化硼片，这产生一个水单体的相互作用能为-84 +/- 5毫电子伏。我们使用的结果来评估几个广泛使用的密度泛函理论（DFT）交换相关泛函的性能，发现它们都偏离很大。然而，不同的吸附位点之间的相互作用能的差异，更好地再现DFT。(C)2015年作者。除非另有说明，否则所有文章内容均根据Creative Commons Attribution 3.0 Unported License许可。
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. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.