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Evaluating Electronic Structure in Aluminum Molecules and Materials
Research at UC Berkeley and LBNL has addressed challenges in the measurement and interpretation of aluminum K-edge XAS, and shown that it provides new insight into structure-reactivity relationships.
Significance and Impact
Aluminum molecules, materials, and alloys are essential components in many emerging processes for energy generation, conversion, and storage. This synthetic, spectroscopic, and theoretical effort showed that aluminum electronic structure and physical properties can be tuned at the molecular level by subtle changes in formal oxidation state, geometry, and the nature of supporting ligands.
- Results showed that the charge distributions on trivalent aluminum hydrides and low-valent aluminum complexes are similar, despite having very different +1 and +3 formal charges.
- Spectral interpretations were guided by a comprehensive theoretical study, and provided a quantitative picture of molecular orbital interactions that could not be obtained from analysis of NMR or metrics from single-crystal X-ray diffraction.
- This work forms a basis for ongoing Al K-edge XAS studies of actinide–aluminum alloys (with Booth, LBNL, and Bauer, LANL).
A. B. Altman, C. D. Pemmaraju, C. Camp, J. Arnold, S. G. Minasian, D. Prendergast, D. K. Shuh, T. Tyliszczak, JACS, in press, DOI: 10.1021/jacs.5b05854