Using Ar adsorption to estimate the van der Waals contribution to the wetting of Ru(0001)

被引：19

作者：

Feibelman, PJ ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.72.113405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

With a polarizability close to the mean for an H2O molecule, and a heat of adsorption on Ru(0001) known roughly from scattering experiments, an Ar atom is used as an H2O-surrogate in an effort to quantify the error incurred by poor treatment of van der Waals attraction in Generalized Gradient Approximation (GGA) studies of Ru wetting. The PW91-GGA underestimates the energy of an Ar atom 3.3 A above a Ru by similar to 85 meV. This is too small to alter the earlier, theoretical conclusion that an intact-molecule wetting layer on Ru(0001) is unfavorable compared to a partially dissociated one.

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页数：3

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