Optical to UV Spectra of Sandwiches of Benzene and Transition Metal Atoms: Time Dependent DFT and Many-body Calculations.
Journal of Chemical Physics 132, 044314 (2010)
Optical to UV Spectra of Sandwiches of Benzene and Transition Metal Atoms: Time Dependent DFT and Many-body Calculations.
The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium and chromium) intercalated between parallel benzene molecules have been studied by time--dependent density functional theory (TDDFT) and many--body perturbation theory (GW approximation and Bethe--Salpeter equation). Sandwiches with different number of layers, including infinite chains, are considered. The lowest excitation energy peaks in the spectra are characteristic of the robust bonding in these complexes. The excitation energies vary in a systematic way with the metal atoms and with the cluster size, and so these materials could be used to tune the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies.
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- http://dx.doi.org/10.1063/1.3300129