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

TL;DR

This study uses density-functional theory to analyze the electronic and optical properties of polyyne and cumulene carbynes, demonstrating their distinguishability through spectral features and optical responses.

Contribution

It provides a detailed ab initio analysis of carbynes' ground state, electronic, and optical properties, highlighting differences based on spectral and optical characteristics.

Findings

Carbynes can be distinguished by their optical spectral structures.

Optical properties vary significantly between polyyne and cumulene.

Results are supported by random-phase approximation calculations.

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.