One-Dimensional Intercalation Compound 2 HgS⋅SnBr2: Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations
✍ Scribed by Eliseo Ruiz; Michael C. Payne
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 272 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0947-6539
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✦ Synopsis
The bonding and dynamic behavior of the one-dimensional intercalation compound 2 HgS ´SnBr 2 and its solid-state precursors HgS and SnBr 2 have been analyzed by means of pseudopotential plane wave calculations. Molecular dynamics simulations for the cinnabar HgS structure show large fluctuations of the chains, which facilitate the intercalation process in this host structure. Our results indicate that the formation of discrete SnBr 2 dimers from the solid phase is not significantly hindered energetically. We have studied the host ± guest interactions of the 2 HgS ŚnBr 2 intercalation compound to obtain an estimate of the interaction energies. The most favorable location for the SnBr 2 dimers suggested by analysis of the electrostatic potential of the host structure is found to be in excellent agreement with the experimental position.