Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as
precursors leads to granular deposits with varying compositions of tungsten,
carbon and oxygen. Depending on the deposition conditions, the deposits are
insulating or metallic. We employ an evolutionary algorithm to predict the
crystal structures starting from a series of chemical compositions that were
determined experimentally. We show that this method leads to better structures
than structural relaxation based on guessed initial structures. We approximate
the expected amorphous structures by reasonably large unit cells that can
accommodate local structural environments that resemble the true amorphous
structure. Our predicted structures show an insulator to metal transition close
to the experimental composition at which this transition is actually observed.
Our predicted structures also allow comparison to experimental electron
diffraction patterns.Comment: 17 Pages, 11 figure
