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Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study
Infrared spectra of hydrogenated diamond nanocrystals of one nanometer length are calculated by ab initio methods. Positions of atoms are optimized via density functional theory at the level of the generalized gradient approximation of Perdew, Burke and Ernzerhof (PBE) using 3-21G basis states. The...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Beilstein-Institut
2013
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3678429/ https://www.ncbi.nlm.nih.gov/pubmed/23766948 http://dx.doi.org/10.3762/bjnano.4.28 |