Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions

Journal Article · Thu Sep 20 04:00:00 EDT 2012 · The Journal of Physical Chemistry Letters, 3(18):2588-2593

DOI:https://doi.org/10.1021/jz3008497· OSTI ID:1052504

Fulton, John L.; Bylaska, Eric J.; Bogatko, Stuart A.; Balasubramanian, Mahalingam; Cauet, Emilie L.; Schenter, Gregory K.; Weare, John H.

DFT-MD simulations (PBE96 and PBE0) with MD-XAFS scattering calculations (FEFF9) show near quantitative agreement with new and existing XAFS measurements for a comprehensive series of transition metal ions which interact with their hydration shells via complex mechanisms (high spin, covalency, charge transfer, etc.). This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the U.S. DOE by Battelle. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the U.S. DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1052504
• Report Number(s): PNNL-SA-88414; 44669; KC0301020; KC0301020; KC0302060
• Journal Information: The Journal of Physical Chemistry Letters, 3(18):2588-2593, Journal Name: The Journal of Physical Chemistry Letters, 3(18):2588-2593
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory