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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes
[Image: see text] We report a comparative computational investigation on the first six members of linear poly-C,Si,Ge-acenes (X(4n+2)H(2n+4), X = C,Si,Ge; n = 1, 2, 3, 4, 5, 6). We performed density functional theory (DFT) and time-dependent DFT calculations to compare morphological, electronic, and...
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| Опубликовано в: : | ACS Omega |
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| Главные авторы: | , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American Chemical Society
2020
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| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7364637/ https://ncbi.nlm.nih.gov/pubmed/32685832 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c01516 |
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