Summary: DOI: 10.1007/s00339-006-3695-9
Appl. Phys. A (2006)
Materials Science & Processing
Applied Physics A
a. michaelides Density functional theory simulations
of water­metal interfaces: waltzing waters,
a novel 2D ice phase, and more
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4­6, 14195 Berlin, Germany
Received: 12 April 2006/Accepted: 9 August 2006
© Springer-Verlag 2006
ABSTRACT There are few molecules, if any, more important
than water. Yet remarkably little is known about how it in-
teracts with solid surfaces, particularly at the all important
atomic level. This is true despite widespread general interest
and compelling environmental and economic incentives. Here,
I will discuss detailed density-functional theory studies aimed at
putting our understanding of water­solid interfaces, specifically
water­metal interfaces, on a much firmer footing. In this paper,
I will attempt to answer some key questions: Where do isolated
water monomers adsorb on flat metal surfaces? How do water

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

Collections: Chemistry