Abstract
With special emphasis on structural properties resembling those of the sulphur-based charge transfer salts we have studied a simple model system using a first-principles method. Our model system consists of stacked H 2S + S units with the nuclei lying directly on top of each other in planes perpendicular to the stacking direction. Each unit consists of a H 2S molecule and a single S atom, which is placed along the H-S-H bond angle bisector. We found a stable structure for an interlayer distance of 3.6 Å. The results suggest that the structure of the charge transfer salts is due both to electrostatic interactions caused by a charge transfer and to orbital interactions.
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