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The Electronic Structures and Energies of the Lowest Excited States of the N(s)(0), N(s)(+), N(s)(−) and N(s)-H Defects in Diamond
This paper reports the energies and charge and spin distributions of the mono-substituted N defects, N(0)(s), N(+)(s), N(−)(s) and N(s)-H in diamonds from direct Δ-SCF calculations based on Gaussian orbitals within the B3LYP function. These predict that (i) N(s)(0), N(s)(+) and N(s)(−) all absorb in...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10004692/ https://www.ncbi.nlm.nih.gov/pubmed/36903094 http://dx.doi.org/10.3390/ma16051979 |