| AVS 65th International Symposium & Exhibition | |
| Actinides and Rare Earths Focus Topic | Friday Sessions |
| Session AC+MI+SA-FrM |
| Session: | Actinide and Rare Earth Theory and Related Measurements |
| Presenter: | James G. Tobin, University of Wisconsin-Oshkosh |
| Correspondent: | Click to Email |
Over the course of the last several years, cluster calculations have been used in a myriad of ways to analyze spectroscopic results from actinide systems and gain insight into the electronic structure of these actinide systems. For example, the calculated 6d Unoccupied Density of States (UDOS) in Uranium Tetrafluoride and Uranium Diode were probed using U L3 (2p) X-ray Absorption Near Edge Structure (XANES) as well as U N7 (4d) X-ray Absorption Spectroscopy (XAS). [1-3] Cluster calculations have also been used successfully to study the development from atomic to bulk electronic structure in Pu [4,5] and issues associated with the 2p Occupied Density of States (ODOS) in Uranium Tetrafluoride. [6, 7] However, there now appear to be some interesting discrepancies between what has been observed experimentally and the predictions of cluster theory. In particular, the F 1s XAS of Uranium Tetrafluoride [8] and the U 4d XAS branching ratio (BR) predictions for oxidized uranium. [1] These issues will be addressed in the talk.
References
[1] J. G. Tobin, S.-W. Yu, C. H. Booth, T. Tyliszczak, D. K. Shuh, G. van der Laan, D. Sokaras, D. Nordlund, and T.-C. Weng, and P. S. Bagus, Phys. Rev. B 92, 035111 (2015).
[2] Yu. A. Teterin, K. I. Maslakov, M. V. Ryzhkov, O. P. Traparic, L. Vukcevic, A. Yu. Teterin, and A. D. Panov, Radiochemistry 47, 215 (2005).
[3] A. Yu. Teterin, Yu. A. Teterin, K. I. Maslakov, A. D. Panov, M. V. Ryzhkov, and L. Vukcevic, Phys. Rev. B 74, 045101 (2006).
[4] M. V. Ryzhkov, A. Mirmelstein, S.‐W. Yu,B. W. Chung,[c] and J. G. Tobin, International Journal of Quantum Chemistry 113, 1957 (2013).
[5] M.V. Ryzhkov, A. Mirmelstein, B. Delley, S.‐W. Yu, B.W. Chung, J.G. Tobin, Journal of Electron Spectroscopy and Related Phenomena 194, 45 (2014).
[6] J.G. Tobin, S.-W. Yu, R. Qiao, W.L. Yang, and D.K. Shuh, “F1s X-ray Emission Spectroscopy of UF4,” Progress in Nuclear Science and Technology, submitted 2017.
[7] Elisabeth Thibaut, Jean-Pol Boutique, Jacques J. Verbist, Jean-Claude Levet and Henri Noel, J. Am. Chem. Soc. 104, 5266-5273 (1982).
[8] J. G. Tobin, S.-W. Yu, R. Qiao, W. L. Yang, C. H. Booth, D. K. Shuh, A. M. Duffin, D. Sokaras, D. Nordlund, and T.-C. Weng, Phys. Rev.B 92, 045130 (2015).