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Published on: September 14, 2017
Closed-cage tungsten oxide clusters in the gas phase
D M David Jeba Singh1, T Pradeep, Krishnan Thirumoorthy
1DST Unit on Nanoscience, Department of Chemistry and Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras, Chennai 600 036, India.
Researchers discovered stable anionic tungsten oxide clusters, including novel W(13) and W(14) species, using laser desorption ionization mass spectrometry and quantum chemical methods. These findings reveal unique closed-cage structures for these tungsten oxide clusters.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Chemistry
Background:
- Tungsten oxide clusters are of interest due to their unique properties.
- Previous studies focused on W-Se and W-S mixtures, but W-O clusters were unexpectedly observed.
Purpose of the Study:
- To investigate the formation and stability of anionic tungsten oxide clusters.
- To characterize the structure and thermodynamic properties of observed W-O clusters.
- To understand the origin of these clusters from nanoscale tungsten oxide precursors.
Main Methods:
- Laser desorption ionization (LDI) mass spectrometry was used to detect and analyze tungsten oxide clusters.
- Post-source decay analysis was employed to assess cluster fragmentation.
- Relativistic quantum chemical methods were utilized to compute structural and thermodynamic parameters.
Main Results:
- Several anionic tungsten oxide clusters were observed, with W(6)O(19)(-), W(13)O(29)(-), and W(14)O(32)(-) showing unusual stability.
- These prominent clusters did not fragment during post-source decay analysis.
- Computational results indicated a closed-cage structure for the observed W(13) and W(14) clusters.
- The first observation of W(13) and W(14) clusters in the gas phase was reported.
Conclusions:
- The study identified stable, novel anionic tungsten oxide clusters with closed-cage structures.
- Computational atomization energies align with experimental mass spectral data.
- The findings provide insights into the gas-phase chemistry and stability of tungsten oxide clusters.
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