Hello all, I am working on a project were I trick feffit into moving an atom around on the surface of a plane to refine polarization dependent surface EXAFS data. I made a quick literature search and have not found any other EXAFS papers that do such a thing. Are you aware of similar work? I would like to give credit in our manuscript. Shelly
Hi Shelly, I believe that Melissa Denecke has done some similar work with polarized EXAFS, but I think they rotated the uranyl group rather than moving it around if I remember correctly. Greathouse JA, Stellalevinsohn HR, Denecke MA, et al. Uranyl surface complexes in a mixed-charge montmorillonite: Monte Carlo computer simulation and polarized XAFS results CLAYS AND CLAY MINERALS 53 (3): 278-286 JUN 2005 Bosbach D, Denecke MA, Dardenne K, et al. Uranyl uptake at the calcite(104) single crystal surface - a spectroscopic and microscopic study GEOCHIMICA ET COSMOCHIMICA ACTA 68 (11): A503-A503 Suppl. S JUN 2004 Denecke MA, Bosbach D, Dardenne K, et al. P-GIXAFS study of uranyl sorption onto natural calcite LITHOS 73 (1-2): S25-S25 Suppl. S MAR 2004 Denecke MA, Rothe J, Dardenne K, et al. Grazing incidence (GI) XAFS measurements of Hf(IV) and U(VI) sorption onto mineral surfaces PHYSICAL CHEMISTRY CHEMICAL PHYSICS 5 (5): 939-946 2003 Sincerely, Wayne Lukens On Jul 21, 2005, at 8:14 AM, Kelly, Shelly D. wrote:
Hello all, I am working on a project were I trick feffit into moving an atom around on the surface of a plane to refine polarization dependent surface EXAFS data. I made a quick literature search and have not found any other EXAFS papers that do such a thing. Are you aware of similar work? I would like to give credit in our manuscript. Shelly _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Hi Shelly,
I am working on a project were I trick feffit into moving an atom around on the surface of a plane to refine polarization dependent surface EXAFS data. I made a quick literature search and have not found any other EXAFS papers that do such a thing. Are you aware of similar work? I would like to give credit in our manuscript.
I know of other work in progress (some in progress for a pretty long time!!). I also believe there are a few surface XAFS papers that used feffit. I think these may count, though I don't have a copy of any of these in front of me: L. Y. Zhao et al, Applied Surface Science 228, p 257 (2004) P. Luches et al, Surface Science 566, p 84 (2004) L. Damoc, et al J. Applied Physics 92, p 1862 (2002) S. K. Kim, et al, PRB 62, p 3025 (2000). I think there are probably others. I'm not sure what the 'trick' you're using is. Doing a polarized calculation (with feff or in feffit) for an atom on a surface doesn't seem like such a big deal, but maybe you're doing something fancier. One paper that I know is in progress (and a just-completed thesis) measures the 'height above the surface' of a sorbed atom by defining several different distances in terms of this height. --Matt
participants (3)
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Kelly, Shelly D. -
Matt Newville -
Wayne Lukens