Influence of partially occupied sites on the near-edge structure in β-rhombohedral boron: An X-ray Raman scattering study

CEPPI, SERGIO A.; STUTZ, GUILLERMO E.

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

ELSEVIER SCIENCE BV

Año: 2022 vol. 258

0368-2048

A study of the near-edge structure at the K-edge of elemental boron in its β-rhombohedral phase is presented. Momentum-transfer dependent measurements of the B 1s core-electron excitation spectra were performed by X-ray Raman scattering (XRS) spectroscopy. Spectral features were interpreted based on calculations of the XRS spectra. A method to model a system with partially occupied sites (POS) was implemented based on FEFF simulations of XRS spectra. The inclusion of POS in the crystal structure of β-rhombohedral boron in the calculations was essential in order to achieve agreement between simulated and measured spectra. Transitions from the core-level to exo-icosahedron orbitals were found to be sensitive to the presence of partially occupied sites in β-rhombohedral boron. The origin and the momentum-transfer dependence of the spectral features are discussed. Characteristic spectral features from icosahedral units and from icosahedron clusters were identified. Activation of non-dipole transitions at high momentum transfers was detected.