Resonances in inner-shell photoemission from caged molecules

Brykalova, Xenia O.; Rostov, D A; Krivosenko, Yu.S.; Павлычев, А. А.

doi:10.1016/j.elspec.2014.04.004

Cited by 2 publications

(1 citation statement)

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“…In general case the amplitude is determined by interference of the incident electron wave and the scattered ones on atoms belonging to the supercell and depends on the amplitudes T′ and T″ of the waves transmitted (forward scattered) through and reflected (back scattered) from the crystallite and the hydrated layer. This approach has been previously used to study the electronic structure of encapsulated molecules [40].…”

Section: Theoreticalmentioning

confidence: 99%

Local electronic structure and nanolevel hierarchical organization of bone tissue: theory and NEXAFS study

et al. 2016

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Theoretical and experimental investigations of native bone are carried out to understand relationships between its hierarchical organization and local electronic and atomic structure of the mineralized phase. The 3D superlattice model of a coplanar assembly of the hydroxyapatite (HAP) nanocrystallites separated by the hydrated nanolayers is introduced to account the interplay of short-, long- and super-range order parameters in bone tissue. The model is applied to (i) predict and rationalize the HAP-to-bone spectral changes in the electronic structure and (ii) describe the mechanisms ensuring the link of the hierarchical organization with the electronic structure of the mineralized phase in bone. To check the predictions the near-edge x-ray absorption fine structure (NEXAFS) at the Ca 2p, P 2p and O 1s thresholds is measured for native bone and compared with NEXAFS for reference compounds. The NEXAFS analysis has demonstrated the essential hierarchy induced HAP-to-bone red shifts of the Ca and P 2p-to-valence transitions. The lowest O 1s excitation line at 532.2 eV in bone is assigned with superposition of core transitions in the hydroxide OH(HO) anions, Ca(HO) cations, the carboxyl groups inside the collagen and [PO] and [PO] anions with unsaturated P-O bonds.

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Section: Theoreticalmentioning

confidence: 99%