Ab initio calculations at the Hartree-Fock and second-order perturbation (MP2) levels were performed on diamond-like clusters with a single nitrogen substitutional impurity. The largest cluster consists of 71 atoms and 387 basis functions, and the MP2 calculations correlated ail I77 valence electron
Ab initio resonant Raman spectra of diamond-like carbons
β Scribed by Piscanec, S.; Mauri, F.; Ferrari, A.C.; Lazzeri, M.; Robertson, J.
- Book ID
- 120077138
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 282 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0925-9635
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