Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

被引：58

作者：

Al-Hamdani, Yasmine S. ^{[1
,2
,3
]}

Ma, Ming ^{[1
,2
,3
]}

Alfe, Dario ^{[1
,2
,4
]}

von Lilienfeld, O. Anatole ^{[5
,6
,7
]}

Michaelides, Angelos ^{[1
,2
,3
]}

机构：

[1] Thomas Young Ctr, London WC1H 0AH, England

[2] London Ctr Nanotechnol, London WC1H 0AH, England

[3] UCL, Dept Chem, London WC1H 0AJ, England

[4] UCL, Dept Earth Sci, London WC1E 6BT, England

[5] Univ Basel, Inst Phys Chem, CH-4056 Basel, Switzerland

[6] Univ Basel, Dept Chem, Natl Ctr Computat Design & Discovery Novel Mat, CH-4056 Basel, Switzerland

[7] Argonne Natl Lab, Argonne Leadership Comp Facil, Lemont, IL 60439 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 18期

基金：

英国工程与自然科学研究理事会;

关键词：

HARTREE-FOCK PSEUDOPOTENTIALS; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; GRAPHENE; TRANSITION; ADSORPTION; SURFACES; CONTACT; BOND;

D O I：

10.1063/1.4921106

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：4

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