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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Detalles Bibliográficos
Autores principales: Mocci, Paola, Malloci, Giuliano, Bosin, Andrea, Cappellini, Giancarlo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7364637/
https://www.ncbi.nlm.nih.gov/pubmed/32685832
http://dx.doi.org/10.1021/acsomega.0c01516

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