Pentagonal ice

Before they form snowflakes and other hexagonal crystals, water molecules nucleate in smaller configurations. Determining the structure of those precursors—even in the outwardly simple case of water on a clean metal surface—is an area of ongoing interest and controversy. For example, at submonolayer coverage on a copper (110) surface, water molecules form chains that can grow to many tens of nanometers in length but are just 1 nm wide. The chains’ structure has been a mystery, since no arrangement of water molecules into hexagonal units entirely explains the experimental data. Now, Andrew Hodgson and colleagues of the University of Liverpool in the UK have collaborated with Angelos Michaelides’ group at University College London to find the structure. Michaelides and postdoc Javier Carrasco ran calculations on some 50 possible chain structures; they found that the most energetically stable one also gave the best fit to the Liverpool group’s high-resolution scanning tunneling microscopy images (as shown in the top panel) and vibrational spectra. That structure (bottom panel) is an arrangement of pentagons, not hexagons. The water molecules shown in red and yellow are perpendicular to the Cu surface—the hydrogen atoms pointing up are responsible for the bright spots in the STM images, and the ones pointing down (not visible in the figure) interact with the Cu atoms. The researchers suggest that nonhexagon arrangements might be involved at other water–metal interfaces where the structure of water is unknown. (J. Carrasco et al., Nat. Mater., doi:10.1038/nmat2403 .) — Johanna Miller