Cluster Structure Selection Based on High Vertical Electron Affinity: The Case of TiO$_{2}$ Clusters

ORAL

Abstract

We study the structure and electronic properties of (TiO$_{2})_{2-10}$ clusters using basin hopping based on density functional theory (DFT), combined with many-body perturbation theory in the GW approximation. We show that in photoemission experiments performed on anions the isomers with the high electron affinity are selectively observed rather than those with the lowest energy. These isomers possess a highly reactive Ti$^{3+}$ site. The selectivity for highly reactive clusters may be exploited for applications in catalysis.

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Authors

  • Noa Marom

    • Institute for Computational Engineering and Sciences, The University of Texas at Austin

  • Minjung Kim

    • The University of Texas at Austin
    • Institute for Computational Engineering and Sciences and Department of Chemical Engineering, The University of Texas at Austin

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas
    • University of Texas at Austin
    • Institute for Computational Engineering and Sciences, The University of Texas at Austin
    • Institute for Computational Engineering and Sciences and Departments of Chemical Engineering and Physics, The University of Texas at Austin
    • UT Austin