The local electronic structure of {alpha}-Li{sub 3}N.
- Materials Science Division
We report nonresonant inelastic X-ray scattering (NRIXS) measurement of core?shell excitations from both B 1s and C 1s initial states in all three isomers of the dicarba-closo-dodecarboranes C{sub 2}B{sub 10}H{sub 12}. First, these data yield an experimental determination of the angular-momentum-projected final local density of states (l-DOS). We find low-energy resonances with distinctive local s- or p-type character, providing a more complete experimental characterization of bond hybridization than is available from dipole-transition limited techniques, such as X-ray absorption spectroscopies. This analysis is supported by independent density functional theory and real-space full multiple scattering calculation of the l-DOS which yield a clear distinction between tangential and radial contributions. Second, we investigate the isomer sensitivity of the NRIXS signal and compare and contrast these results with prior electron energy loss spectroscopy measurements. This work establishes NRIXS as a valuable tool for borane chemistry, not only for the unique spectroscopic capabilities of the technique but also through its compatibility with future studies in solution or in high-pressure environments. In addition, this work also establishes the real-space full multiple scattering approach as a useful alternative to traditional approaches for excited states calculations of aromatic polyhedral boranes and related systems.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC); Univ. of Washington; Natural Sciences and Engineering Research Council of Canada (NSERC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 1017127
- Report Number(s):
- ANL/MSD/JA-60637; JACSAT; TRN: US201113%%284
- Journal Information:
- J. Chem. Phys., Vol. 130, Issue 2008; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- ENGLISH
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