Journal
PHYSICAL REVIEW B
Volume 72, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.72.113405
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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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