TY - JOUR
T1 - Probing the electronic and structural properties of doped aluminum clusters
T2 - M Al12- (M=Li, Cu, and Au)
AU - Pal, R.
AU - Cui, Li-Feng
AU - Bulusu, S.
AU - Zhai, Hua-Jin
AU - Wang, Lai-Sheng
AU - Zeng, X. C.
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2008
Y1 - 2008
N2 - 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. © 2008 American Institute of Physics.
AB - 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. © 2008 American Institute of Physics.
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U2 - 10.1063/1.2805386
DO - 10.1063/1.2805386
M3 - RGC 21 - Publication in refereed journal
SN - 0021-9606
VL - 128
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 2
M1 - 024305
ER -