An Ab initio theoretical investigation on the geometrical and electronic structures of BAun−/0 (n = 1–4) clusters

Authors

  • Da-Zhi Li,

    1. Institute of Molecular Science, Shanxi University, Taiyuan 030001, Shanxi, People's Republic of China
    2. Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256603, Shandong, People's Republic of China
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  • Si-Dian Li

    Corresponding author
    1. Institute of Molecular Science, Shanxi University, Taiyuan 030001, Shanxi, People's Republic of China
    2. Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, Shanxi, People's Republic of China
    • Institute of Molecular Science, Shanxi University, Taiyuan 030001, Shanxi, People's Republic of China
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Abstract

An ab initio theoretical investigation on the geometrical and electronic structures and photoelectron spectroscopies (PES) of BAun−/0 (n = 1–4) auroboranes has been performed in this work. Density functional theory and coupled cluster method (CCSD(T)) calculations indicate that BAumath image (n = 1–4) clusters with n-Au terminals possess similar geometrical structures and bonding patterns with the corresponding boron hydrides BHmath image. The PES spectra of BAumath image (n = 1–4) anions have been simulated computationally to facilitate their future experimental characterizations. In this series, the Td BAumath image anion appears to be unique and particularly interesting: it possesses a perfect tetrahedral geometry and has the highest vertical electron detachment energy (VDE = 3.69 eV), largest HOMO-LUMO gap (ΔEgap = 3.0 eV), and the highest first excitation energy (Eex = 2.18 eV). The possibility to use the tetrahedral BAumath image unit as the building block of Li+[BAu4] ion-pair and other [BAu4]-containing inorganic solids is discussed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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