화학공학소재연구정보센터
Chemical Physics Letters, Vol.321, No.1-2, 1-7, 2000
Ab initio study of periodic ice surfaces containing HCl
The structure and stability of hypothetical periodic ice surfaces incorporating HCl molecules have been studied using periodic ab initio quantum-mechanical techniques. It is shown that the exchange of H2O with HCl molecules at the surface takes place with a low energetic cost and the hydrated HCl can undergo spontaneous ionization.