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

Lei Ming Wang, Rhitankar Pal, Wei Huang, Xiao Cheng Zeng, Lai Sheng Wang

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57 Citations (Scopus)

Abstract

The golden Au 16 - 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, M Au 16 - (M=Ag,Zn,In), are investigated by photoelectron spectroscopy and theoretical calculations. It is observed that the characteristic spectral features of Au 16 -, reflecting its near tetrahedral (Td) symmetry, are retained in the photoelectron spectra of M Au 16 -, suggesting endohedral structures with little distortion from the parent Au 16 - cage for the doped clusters. Density functional calculations show that the endohedral structures of M@ Au 16 - 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 Au 16 -, but simply donate its valence electrons to the parent Au 16 - cage, resulting in a closed-shell 18-electron system for Ag@ Au 16 -, a 19-electron system for Zn@ Au 16 - with a large energy gap, and a 20-electron system for In@ Au 16 -. The current work shows that the electronic properties of the golden buckyball can be systematically tuned through doping.

Original languageEnglish (US)
Article number051101
JournalJournal of Chemical Physics
Volume130
Issue number5
DOIs
StatePublished - Feb 17 2009

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Fullerenes
Electronic properties
Tuning
tuning
Doping (additives)
Electrons
electronics
Photoelectrons
electrons
photoelectrons
valence
Crystal atomic structure
Atoms
symmetry
Photoelectron spectroscopy
atomic structure
Electronic structure
Density functional theory
atoms
Structural properties

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Tuning the electronic properties of the golden buckyball by endohedral doping : M@Au16 - (M=Ag,Zn,In). / Wang, Lei Ming; Pal, Rhitankar; Huang, Wei; Zeng, Xiao Cheng; Wang, Lai Sheng.

In: Journal of Chemical Physics, Vol. 130, No. 5, 051101, 17.02.2009.

Research output: Contribution to journalArticle

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abstract = "The golden Au 16 - 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, M Au 16 - (M=Ag,Zn,In), are investigated by photoelectron spectroscopy and theoretical calculations. It is observed that the characteristic spectral features of Au 16 -, reflecting its near tetrahedral (Td) symmetry, are retained in the photoelectron spectra of M Au 16 -, suggesting endohedral structures with little distortion from the parent Au 16 - cage for the doped clusters. Density functional calculations show that the endohedral structures of M@ Au 16 - 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 Au 16 -, but simply donate its valence electrons to the parent Au 16 - cage, resulting in a closed-shell 18-electron system for Ag@ Au 16 -, a 19-electron system for Zn@ Au 16 - with a large energy gap, and a 20-electron system for In@ Au 16 -. The current work shows that the electronic properties of the golden buckyball can be systematically tuned through doping.",
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