title: H-bonding of an NH(3) gas molecule to H(2)O/Pt(111)--A barrier-free path.
abstract: Does an OH-flipping barrier hinder H-bond formation between a gas phase molecule and a water monolayer whose free OH ligands point toward a substrate? According to density functional theory calculations for water on Pt(111) the answer is yes, when the molecule is CO or N2, but no when it is NH3. The difference is the relatively strong attraction of the NH3 lone pair to free OH ligands.
authors: Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors: Graeme
authors: G
authors: Henkelman
authors: 1401 Sigma Chi Rd. NE, Albuquerque, New Mexico 87106, USA.
authors: Peter J
authors: PJ
authors: Feibelman