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Structure Prediction for Crystalline Ca 3 SiBr 2 using an Environment Dependent Potential
Author(s) -
Putz H.,
Schön J. C.,
Jansen M.
Publication year - 1999
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/(sici)1521-3749(199910)625:10<1624::aid-zaac1624>3.0.co;2-k
Subject(s) - maxima and minima , chemistry , ab initio , computational chemistry , crystallography , mathematics , organic chemistry , mathematical analysis
An environment dependent effective potential was employed in the structure prediction for the not‐yet‐synthesised compound Ca 3 SiBr 2 . Using a combination of global and local optimisation methods, nine local minima on the potential energy hypersurface with low energy values were determined. Subsequently, the energies of the corresponding configurations were recalculated using an ab‐initio method. In order to estimate the stability of these structures, the regions of the energy landscape close to these minima were investigated with the threshold‐algorithm. Combining all these results suggests that the title compound should be capable of existence and most probably crystallize in a NaCl‐superstructure.