Probing the electronic and structural properties of doped aluminum clusters

M Al12- (M=Li, Cu, and Au)

R. Pal, Li Feng Cui, S. Bulusu, Hua Jin Zhai, Lai Sheng Wang, Xiao C Zeng

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Photoelectron spectroscopy (PES) is combined with theoretical calculations to investigate the electronic and atomic structures of three doped aluminum clusters, M Al12- (M=Li, Cu, and Au). Well-resolved PES spectra have been obtained at two detachment photon energies, 266 nm (4.661 eV) and 193 nm (6.424 eV). Basin-hopping global optimization method in combination with density-functional theory calculations has been used for the structural searches. Good agreement between the measured PES spectra and theoretical simulations helps to identify the global minimum structures. It is found that Li Al12- (C5v) can be viewed as replacing a surface Al atom by Li on an icosahedral Al13-, whereas Cu prefers the central site to form the encapsulated D3d -Cu@ Al12-. For Au Al12- (C1), Au also prefers the central site, but severely distorts the Al12 cage due to its large size.

Original languageEnglish (US)
Article number024305
JournalJournal of Chemical Physics
Volume128
Issue number2
DOIs
StatePublished - Jan 23 2008

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Photoelectron spectroscopy
Aluminum
Electronic properties
Structural properties
photoelectron spectroscopy
aluminum
electronics
Crystal atomic structure
Global optimization
detachment
atomic structure
Electronic structure
Density functional theory
Photons
density functional theory
electronic structure
Atoms
optimization
photons
atoms

ASJC Scopus subject areas

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

Cite this

Probing the electronic and structural properties of doped aluminum clusters : M Al12- (M=Li, Cu, and Au). / Pal, R.; Cui, Li Feng; Bulusu, S.; Zhai, Hua Jin; Wang, Lai Sheng; Zeng, Xiao C.

In: Journal of Chemical Physics, Vol. 128, No. 2, 024305, 23.01.2008.

Research output: Contribution to journalArticle

Pal, R. ; Cui, Li Feng ; Bulusu, S. ; Zhai, Hua Jin ; Wang, Lai Sheng ; Zeng, Xiao C. / Probing the electronic and structural properties of doped aluminum clusters : M Al12- (M=Li, Cu, and Au). In: Journal of Chemical Physics. 2008 ; Vol. 128, No. 2.
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