title: Interaction of Gold Clusters with a Hydroxylated Surface.
abstract: We explore the interaction between gold nanoclusters and a fully hydroxylated surface, Mg(OH)2's basal plane, by using a density functional theory-enabled local basin-hopping technique for global-minimum search. We find strong interaction of gold nanoclusters with the surface hydroxyls via a short bond between edge Au atoms and O atoms of the -OH groups. We expect that this strong interaction is ubiquitous on hydroxylated support surfaces and helps the gold nanoclusters against sintering, thereby contributing to their CO-oxidation activity at low temperatures.
authors: De-En
authors: DE
authors: Jiang
authors: Steven H
authors: SH
authors: Overbury
authors: §Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, United States.
authors: Sheng
authors: S
authors: Dai
keywords: basin hopping; brucite; density functional theory; global minimum; gold clusters; hydroxyl; metal support interaction