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Influence of nuclear quantum effects on the electronic properties of amorphous carbon
We carry out quantum simulations to study the physical properties of diamond-like amorphous carbon by coupling first-principles molecular dynamics with a quantum thermostat, and we analyze multiple samples representative of different defective sites present in the disordered network. We show that qu...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
National Academy of Sciences
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9351473/ https://www.ncbi.nlm.nih.gov/pubmed/35858385 http://dx.doi.org/10.1073/pnas.2203083119 |