Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16(-) (M=Ag,Zn, In)

Journal Article · Sat Feb 07 04:00:00 EST 2009 · Journal of Chemical Physics, 130(5):Art. No. 051101

DOI:https://doi.org/10.1063/1.3073884· OSTI ID:951845

Wang, Leiming; Pal, R; Huang, Wei; Zeng, Xiao Cheng; Wang, Lai S

The golden Au16 cage is doped systematically with an external atom of different valence electrons:Ag, Zn, and In. The electronic and structural properties of the doped clusters, MAu16 (M=Ag,Zn, In), are investigated by photoelectron spectroscopy and theoretical calculations. It is observed that the characteristic spectral features of Au16, reflecting its near tetrahedral (Td) symmetry, are retained in the photoelectron spectra of MAu16, suggesting endohedral structures with little distortion from the parent Au16 cage for the doped clusters. Density functional calculations show that the endohedral structures of M@Au16 with Td symmetry are low-lying structures, which give simulated photoelectron spectra in good agreement with the experiment. It is found that the dopant atom does not significantly perturb the electronic and atomic structures of Au16, but simply donate its valence electrons to the parent Au16 cage, resulting in a closed-shell 18-electron system for Ag@Au16, a 19-electron system for Zn@Au16 with a large energy gap,and a 20-electron system for In@Au16. The current work shows that the electronic properties of the golden buckyball can be systematically tuned through doping.

• 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: 951845
• Report Number(s): PNNL-SA-65852; 25099; 25392; KC0301020
• Journal Information: Journal of Chemical Physics, 130(5):Art. No. 051101, Journal Name: Journal of Chemical Physics, 130(5):Art. No. 051101 Journal Issue: 5 Vol. 130; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
Environmental Molecular Sciences Laboratory
GOLD
INDIUM
MOLECULAR CLUSTERS
PHOTOELECTRON SPECTROSCOPY
SILVER
SYMMETRY
ZINC