Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides

Autor:	Kenneth H. Nealson, Jonathan Lang, Daniel Haskel, G. De Stasio, P. G. Conrad, A. Belz, Benjamin Gilbert, George Srajer, B. H. Frazer
Rok vydání:	2003
Předmět:	X-ray absorption spectroscopy Absorption spectroscopy K-edge Chemistry Scattering Atom chemistry.chemical_element Condensed Matter::Strongly Correlated Electrons Manganese Electronic structure Physical and Theoretical Chemistry Atomic physics Spectral line
Zdroj:	The Journal of Physical Chemistry A. 107:2839-2847
ISSN:	1520-5215 1089-5639
Popis:	We present near edge X-ray absorption spectra of manganese oxides at the Mn L2,3, Mn K, and O K edges to investigate the relative sensitivity of the edges to bonding and structure. Collectively, the spectra probe local electronic structure and intermediate range crystal structure. Spin independent full multiple scattering calculations of the Mn K edge give good agreement with data above threshold and qualitatively reproduce the prepeak that is observed for each compound. We show that the apparent prepeak for MnO is not due to p-d hybridization at the Mn atom (in accordance with symmetry principles) or quadrupolar transitions but originates from multiple scattering within the fifth shell. We present spin dependent multiple scattering calculations of the O K edge and show that this edge allows for a more direct description of the 3d states than either the Mn L edge or K edge prepeak, which are complicated by multiplet effects.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a200fd6b363e1622262764708b687e93 https://doi.org/10.1021/jp021493s Zobrazit plný text záznamu