Back to Search
Start Over
On the structures and bonding in boron-gold alloy clusters: B6Aun- and B6Aun (n = 1-3).
- Source :
- Journal of Chemical Physics; Feb2013, Vol. 138 Issue 8, p084306, 8p, 2 Diagrams, 1 Chart, 3 Graphs
- Publication Year :
- 2013
-
Abstract
- Photoelectron spectroscopy and density-functional theory are combined to investigate the electronic and structural properties of a series of B-Au alloy clusters: B6Aun- and B6Aun (n = 1-3). Rich spectral features are observed for each species, and vibrational structures are resolved for numerous detachment transitions of B6Au- and B6Au2-. Electron affinities of B6Aun (n = 1-3) are evaluated to be 2.70 ± 0.03, 2.91 ± 0.02, and 3.21 ± 0.05 eV, respectively. Global structural searches are performed for both the anions and their neutrals. The calculated electronic binding energies are compared with experimental measurements to establish the anion global-minimum structures and their corresponding neutral states. The ground-state structures of these clusters are shown to be planar or quasi-planar with an elongated B6 core, to which the first and second Au atoms are bonded terminally and the third Au in a bridging position. All three anion clusters are π antiaromatic. Natural bond orbital analyses show that the B-Au bonding is highly covalent, providing new examples for the Au/H analogy in Au alloy clusters. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 138
- Issue :
- 8
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 85807951
- Full Text :
- https://doi.org/10.1063/1.4792501