화학공학소재연구정보센터
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.