Abstract
The anion photoelectron spectra of MoWOy - (y=2-5) and density functional theory (DFT) calculations on MoWOy - and MoWOy are reported and compared to previous comparable studies on Mo2Oy - / Mo2 Oy and W2 Oy - / W2 Oy. The property governing the structure of the lowest energy MoWOy anion and neutral clusters is the stronger W-O bond relative to the Mo-O bond, which results in the stabilization of structures in which the Mo center is in a much lower oxidation state than the W center. Anion PE spectra show a much larger change in structure between anion and neutral states than what was observed in the pure Mo2 Oy - and W2 O y - spectra. DFT calculations show increased single-metal localization of spin with respect to the pure metal oxide clusters.
| Original language | English (US) |
|---|---|
| Article number | 124313 |
| Journal | Journal of Chemical Physics |
| Volume | 130 |
| Issue number | 12 |
| DOIs | |
| State | Published - 2009 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Electronic structures of MoWOy - and MoWOy determined by anion photoelectron spectroscopy and DFT calculations. / Mayhall, Nicholas J.; Rothgeb, David W.; Hossain, Ekram; Raghavachari, Krishnan; Jarrold, Caroline Chick.
In: Journal of Chemical Physics, Vol. 130, No. 12, 124313, 2009.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Electronic structures of MoWOy - and MoWOy determined by anion photoelectron spectroscopy and DFT calculations
AU - Mayhall, Nicholas J.
AU - Rothgeb, David W.
AU - Hossain, Ekram
AU - Raghavachari, Krishnan
AU - Jarrold, Caroline Chick
PY - 2009
Y1 - 2009
N2 - The anion photoelectron spectra of MoWOy - (y=2-5) and density functional theory (DFT) calculations on MoWOy - and MoWOy are reported and compared to previous comparable studies on Mo2Oy - / Mo2 Oy and W2 Oy - / W2 Oy. The property governing the structure of the lowest energy MoWOy anion and neutral clusters is the stronger W-O bond relative to the Mo-O bond, which results in the stabilization of structures in which the Mo center is in a much lower oxidation state than the W center. Anion PE spectra show a much larger change in structure between anion and neutral states than what was observed in the pure Mo2 Oy - and W2 O y - spectra. DFT calculations show increased single-metal localization of spin with respect to the pure metal oxide clusters.
AB - The anion photoelectron spectra of MoWOy - (y=2-5) and density functional theory (DFT) calculations on MoWOy - and MoWOy are reported and compared to previous comparable studies on Mo2Oy - / Mo2 Oy and W2 Oy - / W2 Oy. The property governing the structure of the lowest energy MoWOy anion and neutral clusters is the stronger W-O bond relative to the Mo-O bond, which results in the stabilization of structures in which the Mo center is in a much lower oxidation state than the W center. Anion PE spectra show a much larger change in structure between anion and neutral states than what was observed in the pure Mo2 Oy - and W2 O y - spectra. DFT calculations show increased single-metal localization of spin with respect to the pure metal oxide clusters.
UR - http://www.scopus.com/inward/record.url?scp=63649097016&partnerID=8YFLogxK
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U2 - 10.1063/1.3100782
DO - 10.1063/1.3100782
M3 - Article
VL - 130
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 124313
ER -