Electrochimica Acta, Vol.46, No.2-3, 165-174, 2000
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 (RHNC) theory for the liquid. The electronic density profile for the metal, density and orientational structure of liquid molecules, and electrostatic potential across the interface are discussed in detail. A dense layer of liquid molecules, which is orientationally ordered, is formed near the metal surface, but this surface-induced structure extends about only three molecular diameters from the surface. This result is in good accord with the recent experimental observations. (C) 2000 Elsevier Science Ltd. All rights reserved.
Keywords:first-principles calculation;reference hypernetted-chain theory;platinum;dipolar liquid;metal/liquid interface