Structure of the (1 1 1) hydrogen platelet in silicon
✍ Scribed by Peter Deák; Carlos R. Ortiz; Lawrence C. Snyder; James W. Corbett
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 282 KB
- Volume
- 170
- Category
- Article
- ISSN
- 0921-4526
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✦ Synopsis
The stability of hydrogen complexes aligned in a (1 1 1) plane of silicon is studied theoretically. Pairs of hydrogen atoms saturating broken bonds between adjacent planes are found to be the most stable arrangement with the heat of formation increasing as the platelet grows. The related stress is estimated and electronic effects are discussed.
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The electronic structure of the three possible configurations HOO'...H20 hydrogen bonded systems, with full geometry optimization is studied using the semi-empirical UHF-INDO method. In the models proposed, individual molecules undergo hindered rotation and oscillatory translational motion. The li