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

2009/04/19 by Carlo Motta, C. E. H. Sá Motta, Marco Cazzaniga +7
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Fullerene Chemistry and Applications #physics.comp-ph

paper · pdf · doi:10.48550/arxiv.0904.2905

9 pages, 7 figures

openalex publication_date 2009/04/19 · arxiv created 2009/10/06 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

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