The Theoretical and Computational Analysis of Core-Level Spectroscopies
EMSL Project ID
36796
Abstract
Understanding the electronic structure and the chemical bonding of materials is critical in order to be able to relate the properties of these materials to their origins in the chemistry and physics of the systems. The core-level spectroscopies of X-Ray photoemission, XPS, and X-Ray absorption near edge structure, XANES, are regularly used to probe and characterize this electronic structure. From the XPS spectra, there is information on oxidation states, bonding, and environment. The XANES spectra provide additional and complementary information about bonding and bond geometries as well as about the relative importance of spin-orbit coupling compared to ligand field effects. The analysis of core level spectroscopies in order to obtain information about materials properties are of direct and immediate interest for several projects within EMSL. However, in order to make effective use of the information contained in XPS and XANES measurements and to correctly infer materials properties from the core-level spectra, it is very important to have information from theoretical simulations of the spectra. This is where the partnership of the UNT and EMSL teams will be immensely productive. The EMSL team, under the leadership of Bert de Jong, has extensive experience with the calculation of electronic structure. On the other hand, the UNT team, led by Professors Bagus and Wilson, brings complementary expertise that is necessary for calculations of the properties of core-level excited and ionized states. We have developed, tested, and applied programs that are uniquely able to provide reliable simulations of XPS and XANES spectra. However, a major need is to place our existing, proof of concept, programs and methods on a supported platform, to make them widely accessible, and to make their use much more user friendly. Here the partnership between UNT and EMSL is critical. Furthermore, the applications of our methods to problems of interest within EMSL will establish a new level of computational power in this discipline. Our objective for the proposed EMSL partnership is to develop and make available, within EMSL, a powerful computational and theoretical tool for the analysis of the XPS and XANES spectra directly related to the research missions of EMSL.
Project Details
Project type
Scientific Partner
Start Date
2009-10-21
End Date
2011-10-21
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Bagus PS, and ES Ilton. 2013. "THEORY FOR THE XPS OF ACTINIDES." Topics in Catalysis 56(12):1121-1128. doi:10.1007/s11244-013-0078-2
Bagus PS, ES Ilton, and CJ Nelin. 2013. "The Interpretation of XPS Spectra: Insights Into Materials Properties." Surface Science Reports 68(2):273-304. doi:10.1016/j.surfrep.2013.03.001
Nelin CJ, PS Bagus, ES Ilton, SA Chambers, H Kuhlenbeck, and HJ Freund. 2011. "Relationships Between Complex Core Level Spectra and Materials Properties ." PNNL-SA-77074, Pacific Northwest National Laboratory, Richland, WA.