Electronic Structure of Bi$_{3}$Ga$_{y}^-$ Semiconductor Clusters and the Special Stability of Bi$_{3}$Ga$_{2}^{-}$ - A Gas Phase Zintl Analogue

ORAL

Abstract

Here we present evidence that the gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gap) can be tuned (1.12eV-1.89eV) by changing the Ga composition of Bi$_{3}$Ga$_{y}$ neutral and anionic clusters, some of which display special stability. Collaboratively, mass spectrometry, photoelectron spectroscopy and computational results show that Bi$_{3}$Ga$_{2}^{-}$ is a very stable cluster with a large calculated HOMO-LUMO gap of 1.89 eV, and can be viewed as a gas phase Zintl analogue of Sn$_{5}^{2-}$, already synthesized in the solution phase. The stability of Bi$_{3}$Ga$_{2}^{-}$ is further attributed to the fact that it has 12 valence electrons and possesses a closo structure in agreement with Wade's rules.

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Authors

  • J. Ulises Reveles

    • Department of Physics, Virginia Commonwealth University, Richmond VA, 23284.
    • Department of Physics, Virginia Commonwealth University

  • Ujjwal Gupta

    • Departments of Chemistry and Physics, The Pennsylvania State University, University Park, PA 16802
    • Departments of Chemistry and Physics, The Pennsylvania State University

  • Joshua J. Melko

    • Departments of Chemistry and Physics, The Pennsylvania State University, University Park, PA 16802

  • Shiv N. Khanna

    • Department of Physics, Virginia Commonwealth University, Richmond VA, 23284.
    • Virginia Commonwealth University
    • Department of Physics, Virginia Commonwealth University
    • Dept. of Physics, Virginia Commonwealth University, Richmond, VA 23284

  • Will Castleman

    • Departments of Chemistry and Physics, The Pennsylvania State University, University Park, PA 16802
    • Departments of Chemistry and Physics, The Pennsylvania State University
    • Pennsylvania State University