Chouaih, Abdelkader; Benhalima, Nadia; Boukabcha, Nourdine; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil
(Brazilian Journal of Physics, 2016-08-01)
Density functional theory (DFT) calculations have
been performed to obtain optimized geometries, vibrational
wavenumbers, highest occupied molecular orbital (HOMO)–
lowest unoccupied molecular orbital (LUMO) energies, ...