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

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

2009-04-19

arxiv.org/abs/0904.2905v3

Physics

Computational Physics

9 pages, 7 figures

Scientific paper

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.

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