Structure of the Pt(111)/liquid interface: a first-principles/RHNC calculation

Structure of the Pt(lll)/dipolar liquid interface has been investigated by fully self-consistent combination of the first-principles calculation based on quantum mechanics for the metal and the reference hypernetted-chain (RH NC) theory for the liquid. The electronic density profile for the metal, de nsity and orientational structure of liquid molecules, and electrostatic po tential across the interface are discussed in detail. A dense layer of liqu id molecules, which is orientationally ordered, is formed near the metal su rface, but this surface-induced structure extends about only three molecula r diameters from the surface. This result is in good accord with the recent experimental observations. (C) 2000 Elsevier Science Ltd. All rights reser ved.