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Positive Charge States and Possible Polymorphism of Gold Nanoclusters on Reduced Ceria
 

Summary: Positive Charge States and Possible Polymorphism of Gold
Nanoclusters on Reduced Ceria
Changjun Zhang,,
Angelos Michaelides,
David A. King,
and
Stephen J. Jenkins*,
Department of Chemistry, UniVersity of Cambridge, Lensfield Road,
Cambridge CB2 1EW, United Kingdom, and London Centre for Nanotechnology & Department
of Chemistry, UniVersity College London, London WC1H 0AH, United Kingdom
Received August 7, 2009; E-mail: sjj24@cam.ac.uk
Abstract: The catalytic properties of Au/CeO2 systems are sensitive to the nature of Au clusters; however,
atomic information on Au clusters is sparse. In this work, we use density functional theory to investigate
the nucleation of small Au clusters (up to Au11). By depositing Au atoms one by one at a reduced CeO2{111}
surface, we present detailed nucleation patterns. Although relatively small in size, the nanoclusters obtained
exhibit interesting characteristic features. In addition to the face-centered cubic (fcc) geometry, reminiscent
of bulk Au, we also find the existence of novel hexagonal close-packed (hcp) structures. Furthermore, the
facets of the nanoclusters are versatile, comprising {111}/{100} combinations for the fcc-like clusters and
{101j1}/{0001} combinations for the hcp-like. Electronically, the contact layer Au atoms that bond with surface
O atoms are positively charged, which could have significant implications in catalysis.

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry