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Prediction of γ‐B 28 ELNES with comparison to α‐B 12
Author(s) -
Rulis Paul,
Wang Liaoyuan,
Ching W. Y.
Publication year - 2009
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200903089
Subject(s) - spectral line , ab initio , boron , crystallography , ab initio quantum chemistry methods , chemistry , atomic physics , physics , molecule , organic chemistry , astronomy
Using ab initio techniques we have calculated the electron energy loss near edge structure (ELNES) of a new high pressure phase of boron (γ‐B 28 ) and the structurally similar allotrope, α‐B 12 . The total ELNES spectra are presented as weighted sums of the site specific spectra of the constituent non‐equivalent B atoms. The five different non‐equivalent B sites in γ‐B 28 all show rich ELNES spectra and their similarities and differences to the simpler α‐B 12 case are detailed. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)