Modelling of large molecular clusters in the non-crystalline As2S3

摘要

Modelling of several large molecular clusters possibl e to be formed in non-crystalline arsenic chalcogenides (As2S3, As2Se3or mixed compositions) during cooling down of the melts has been performed. The structure of minimum free energy was calculated in the frame of valence force field theory using a Monte-Carlo-Metropolis method. The structural characteristics of the clusters were computed after energy relaxation. There was demonstrated that specific cluster configurations of the type nano-hat, nano-pie and nano-tube are crystallo-chemically compatible with the non-crystalline structure of the arsenic chalcogenides