An Ab initio theoretical investigation on the geometrical and electronic structures of BAun−/0 (n = 1–4) clusters |
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| Authors: | Da‐Zhi Li Si‐Dian Li |
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| Affiliation: | 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;3. Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, 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 BAu (n = 1–4) clusters with n‐Au terminals possess similar geometrical structures and bonding patterns with the corresponding boron hydrides BH . The PES spectra of BAu (n = 1–4) anions have been simulated computationally to facilitate their future experimental characterizations. In this series, the Td BAu 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 BAu 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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| Keywords: | auroboranes ab initio calculations geometrical structures electronic structures photoelectron spectroscopy |
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