Gold nanoparticles supported on a substrate of rutile TiO₂ are expected to have increased catalytic activity, in part due to the triple line between the nanoparticles and the TiO₂ surface. We use DFT calculations with EnergyDensity methods to both relax the interface and determine the interfacial energies. EnergyDensity computations also determine the layer-by-layer changes due to the presence of the interface.

1. “Direct Observation of Interfacial Gold Atoms of Supported Gold Nanocrystals on Rutile (110) Surfaces”
   S. Sivaramakrishnan, B. J. Pierce, M. E. Scarpelli, M. Yu, J. Wen, B. Jiang, D. R. Trinkle, J.-M. Zuo. in preparation (2010)

This work in collaboration with Jim Zuo. Computational resources are provided through the Turing cluster at UIUC and the NSF TeraGrid program.