Density functional Study of \textbraceleft 210\textbraceright -Faceted Pd Nanocrystals in Polyvinylpyrrolidone Solution

POSTER

Abstract

Nanostructures with well-defined sizes and shapes can potentially realize a plethora of unique applications, such as sensing, catalysis, photonics, electronics, and medicine. It is highly desired that specified shapes and sizes of nanocrystals can be engineered by utilizing structure-directing agents. Our experimental measurements showed that the metal Palladium (Pd) nanostructures have more stable \textbraceleft 210\textbraceright facets in the polyvinylpyrrolidone (PVP) solution, which is different from the Pd nanoclusters in vacuum. Based on the density functional theory (DFT) along with the van der Waals (vdW) correction, we have studied the interaction of a 2-pyrrolidone (2P) ring, a submolecule of PVP, with various Pd surfaces. Our calculations indicate that 2P binds to the Pd surface via the oxygen, more strongly to the \textbraceleft 210\textbraceright facet than to \textbraceleft 001\textbraceright and \textbraceleft 111\textbraceright facets. As a result, the \textbraceleft 210\textbraceright facet becomes the preferential orientation so the Pd nanoclusters may grow in a star-shape, which explains our experimental observations.

Authors

  • YUSHENG HOU

    • Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, USA

  • Wenpei Gao

    • Department of Materials Science and Chemical Engineering, University of California, Irvine, California 92697-2700, USA

  • Xiaoqing Pan

    • Department of Materials Science and Chemical Engineering, University of California, Irvine, California 92697-2700, USA

  • Ruqian Wu

    • Department of Physics and Astronomy, University of California, Irvine, California 92697-4575, USA