Ab initio investigation of the groundstate, electronic, and optical properties of polyyne and cumulene prototypes

Abstract

We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral structure as well as using very general considerations. The latter conclusion is supported by results based on the random-phase approximation including local-field effects.

9 pages, 7 figures