Icosahedral Gold Cage Clusters: M@Au₁₂⁻ (M = V, Nb, and Ta)

Journal Article · Mon Nov 01 04:00:00 EST 2004 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1799574· OSTI ID:15020906

Zhai, Hua JIN; Li, Jun; Wang, Lai S

We report the observation and characterization of a series of stable bimetallic 18-valence-electron clusters containing a highly symmetric 12-atom icosahedral Au cage with an encapsulated central heteroatom of group VB transition metals, M-Au??? (M = V, Nb, Ta). Electronic and structural properties of these clusters were probed by anion photoelectron spectroscopy and theoretical calculations. Characteristics of the M-Au??? species include their remarkably high binding energies and relatively simple spectral features, which reflect their high symmetry and stability. The adiabatic electronic binding energies of M-Au??? were measured to be 3.70 ? 0.03, 3.77 ? 0.03, and 3.76 ? 0.03 eV for M = V, Nb, and Ta, respectively. Comparison of density functional calculations with experimental data established the highly symmetric icosahedral structures for the 18-electron cluster anions, which may be promising building blocks for cluster-assembled nanomaterials in the form of stoichiometric [M-Au???]X? salts.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15020906
• Report Number(s): PNNL-SA-42655; 2385; KP1301030
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BINDING ENERGY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
GOLD
MOLECULAR CLUSTERS
NIOBIUM
STABILITY
TANTALUM
VANADIUM
environmental molecular sciences laboratory