The reliability of density functional theory DFT methods for calculating Si-H, Si-Cl, and Si-Si bond energies is examined in reactions involving molecules and small clusters representing various surface sites appropriate for Si surface chemistry. Results are presented for systematic studies using a
A study of the Hall-Mizukami model for muonium in C, Si and Ge using experimental electrostatic potentials
β Scribed by A.S. Brown; M.A. Spackman
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 436 KB
- Volume
- 161
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The method for calculating the spin density of trapped normal muonium in diamond proposed by Hall and Mizukami (Chem. Phys. Letters I50 ( 1988) 23) is extended to silicon and germanium using crystalline electrostatic potentials obtained from X-ray diffraction data. The results suggest that the model is more appropriate for application to muonium in Si and Ge than in diamond. Likely shortcomings of the model diamond are discussed, and simple improvements suggested.
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