M1-site in dioctahedral micas: a novel approach from information theory to fix its content

2005

The reliability of the Maximum Entropy Method MEM) to reconstruct finite temperature electron density (ED) is here discussed, investigating the case of periclase (MgO). A theoretical electron density has been generated by quantum mechanic calculations and folded with a function simulating atomic thermal motion, in order to produce a reference errorless ED [q(r)REF]. The Fourier coefficients of q(r)REF have been calculated, and used as “observed” diffraction intensities to reconstruct via MEM the original ED. The electron density attained by MEM [q(r)MEM] and q(r)REF have been compared with each other (pixel-by-pixel and critical points) to assess the ability of MEM to retrieve EDs, on the b…