ACS Omega 2020 Jul 26;5(27):16654-16663. Epub 2020 Jun 26.
Department of Physics, University of Cagliari, S.P. 8 Km 0,7, I-09042 Monserrato CA, Italy.
We report a comparative computational investigation on the first six members of linear poly-C,Si,Ge-acenes (XH, X = C,Si,Ge; = 1, 2, 3, 4, 5, 6). We performed density functional theory (DFT) and time-dependent DFT calculations to compare morphological, electronic, and optical properties. While C-acenes are planar, Si- and Ge-acenes assume a buckled configuration. Read More