Abstract Submitted for the MAR05 Meeting of The American Physical Society First Principles Simulations of Ice Nucleation at Metal Surfaces

Submitted for the MAR05 Meeting of The American Physical Society First Principles Simulations of Ice Nucleation at Metal Surfaces ANGELOS MICHAELIDES, MATTHIAS SCHEFFLER, Fritz-Haber-Institut — Ice nucleation at solid surfaces is of relevance to countless scientific and technological processes. In particular the nucleation of ice nano-crystals on metal surfaces is often a key first step in cloud formation and corrosion [1]. Yet unfortunately this remains one of the most poorly understood natural phenomena; severely lacking in atomic level understanding. Here, we discuss detailed density functional theory studies aimed at putting our understanding of ice nucleation at metals on a much firmer footing. Specifically the properties of H2O hexamers the smallest ‘building blocks’ of ice adsorbed on a number of close-packed transition metal surfaces have been examined. We find that the competing influences of substrate reactivity and hexamer-substrate epitaxial mismatch conspire to yield a rich variety of (novel) hexameric ice structures, some of which have been observed by recent scanning tunnelling microscopy experiments [2]. [1] H.R. Pruppacher and J.D. Klett, Microphysics of Clouds and Precipitation, (Kluwer, Dordrecht, 2003). [2] K. Morgenstern, et al., (To be published). Angelos Michaelides Fritz-Haber-Institut Date submitted: 28 Nov 2004 Electronic form version 1.4