期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 18, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4921106
关键词
-
资金
- EPSRC [EP/K038249/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K038249/1] Funding Source: researchfish
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据