Abstract

Some of our work in which surprisingly strong quantum nuclear effects are predicted in adsorbed water overlayers will be discussed. I will show how zero point motion and quantum tunneling can lead to hydrogen bond symmetrisation in certain ice overlayers on metal surfaces (PRL 104, 066102 (2010)) and structures resembling the superionic ice X phase of water are predicted. Also the very general role of quantum nuclear effects in altering hydrogen bond lengths and strengths will be discussed (PNAS 106, 6369 (2011)). Time permitting our recent work on the development of improved van der Waals functionals for DFT (JPCM 22, 022201 (2010); PRB 83 , 195131(2011)) will be discussed as well as our recent suggestion that the surface of crystalline ice behaves like an amorphous material (Nature Mater 10, 794 (2011)).

This work has been carried out in collaboration mainly with Xin-Zheng, Brent Walker, and Ben Slater and is supported by the European Research Council (ERC), the EPSRC , and the EURYI scheme.