AVS 59th Annual International Symposium and Exhibition
    Actinides and Rare Earths Focus Topic Monday Sessions
       Session AC+MI+SS+TF-MoM

Paper AC+MI+SS+TF-MoM9
Comparison of Spectroscopic Data with Cluster Calculations of Plutonium, Plutonium Dioxide and Uranium Dioxide

Monday, October 29, 2012, 11:00 am, Room 006

Session: Electronic Structure and Spectroscopy of Actinides
Presenter: J.G. Tobin, Lawrence Livermore National Laboratory
Authors: J.G. Tobin, Lawrence Livermore National Laboratory
S.W. Yu, Lawrence Livermore National Laboratory
B.W. Chung, Lawrence Livermore National Laboratory
M.V. Ryzhkov, Russian Academy of Science-Ekaterinburg
A. Mirmelstein, Russian Federation Nuclear Center-Snezhinsk
Correspondent: Click to Email
Using spectroscopic data produced in the experimental investigations of bulk systems, including X-Ray Absorption Spectroscopy (XAS), Photoelectron Spectroscopy (PES) and Bremstrahlung Isochromat Spectroscopy (BIS) [1-5], the theoretical results within for U02 [6], PuO2 [6] and Pu [7] clusters have been evaluated. The calculations of the electronic structure of the clusters have been performed within the framework of the Relativistic Discrete-Variational Method (RDV). [6,7] The comparisons between the LLNL experimental data and the Russian calculations are quite favorable. The cluster calculations may represent a new and useful avenue to address unresolved questions within the field of actinide electron structure, particularly that of Pu. Observation of the changes in the Pu electronic structure as a function of size suggests interesting implications for bulk Pu electronic structure.

Acknowledgements

Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract No. DE-AC52- 07NA27344. JGT and SWY were supported by the DOE Office of Science, Office of Basic Energy Science, Division of Materials Science and Engineering. Work at the RAS and VNIITF was supported in part by Contract B590089 between LLNL and VNIITF. The Advanced Light Source (ALS) in Berkeley and the Stanford Synchrotron Radiation Laboratory are supported by the DOE Office of Science, Office of Basic Energy Science .

References

1. J.G. Tobin and S.-W. Yu, Phys. Rev. Lett, 107, 167406 (2011).

2. S.-W. Yu,J. G. Tobin, J. C. Crowhurst, S. Sharma, J. K. Dewhurst, P. Olalde-Velasco, W. L. Yang, and W. J. Siekhaus, Phys. Rev. B 83, 165102 (2011).

3. J.G. Tobin, B.W. Chung, R. K. Schulze, J. Terry, J. D. Farr, D. K. Shuh, K. Heinzelman, E. Rotenberg, G.D. Waddill, and G. Van der Laan, Phys. Rev. B 68, 155109 (2003).

4. J.G. Tobin, P. S ö derlind, A. Landa, K.T. Moore, A.J. Schwartz, B.W. Chung, M.A. Wall, J.M. Wills, R.G. Haire, and A.L. Kutepov, J. Phys. Cond. Matter 20, 125204 (2008) .

5. S.-W. Yu,J. G. Tobin, P. Olalde-Velasco, W. L. Yang,and W. J. Siekhaus,” J. Vac. Sci. Tech. A. 30, 011402 (2012).

6. M.V. Ryzhkov and A.Ya. Kupryazhkin, J. Nucl. Materials 384, 226 (2009).

7. M.V. Ryzhkov, A. Mirmelstein, S.-W. Yu and J.G. Tobin, “Probing Actinide Electronic Structure through Pu Cluster Calculations,” submitted to Phys. Rev. B, Feb 2012.