Dispersion corrected RPBE studies of liquid water

被引：111

作者：

Forster-Tonigold, Katrin ^{[1
]}

Gross, Axel ^{[1
,2
]}

机构：

[1] Helmholtz Inst Ulm HIU Electrochem Energy Storage, D-89069 Ulm, Germany

[2] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 06期

关键词：

GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS SIMULATION; SOLID-SURFACES; ELECTRIC-FIELD; ADSORPTION; DISSOCIATION; FUNCTIONALS; MODELS; PBE;

D O I：

10.1063/1.4892400

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have been described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to model electrochemical interfaces from first principles. In addition, dispersive interactions are included by using dispersion-corrected schemes. It turns out that the dispersion-corrected RPBE functional reproduces liquid water properties quite well in contrast to the PBE functional. This is caused by the replacement of the over-estimated directional hydrogen-bonding in the PBE functional by non-directional dispersive interactions. (C) 2014 AIP Publishing LLC.

引用

页数：5

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