Water at a Hydrophilic Solid Surface Probed by Ab initio Molecular Dynamics: Inhomogeneous Thin Layers of Dense Fluid

摘要

We present a microscopic model of the interface between liquid water and a hydrophilic, solid surface, as obtained from ab initio molecular dynamics simulations. In particular, we focused on the (100) surface of cubic SiC, a leading semiconductor candidate for biocompatible devices. Our results show that in the liquid in contact with the clean substrate, molecular dissociation occurs in a manner unexpectedly similar to that observed in the gas phase. After full hydroxylation takes place, the formation of a thin (～3 A) interfacial layer is observed, which has higher density than bulk water and forms stable hydrogen bonds with the substrate. The presence of this thin layer points at rather weak effects on the structural properties of water induced by a one-dimensional confinement between ～1.3 nm hydrophilic substrates. In addition, our results show that the liquid does not uniformly wet the surface, but molecules preferably bind along directions parallel to the Si dimer rows.