Structural evolution of dicarbon-silver cluster anions: from flat to 3-dimensional and from attached to core–shell

Abstract

Coinage-metal based nanocomposites and interfaces attract much attention due to a variety of technological applications in the areas of materials, catalysis, molecular electronics, etc. In particular, carbon-silver systems exhibit significant prospects for multiple practical uses. The reported study at a DFT level concentrates on such cluster anions with a diatomic carbon component and presents a variety of isomers evolving with size from planar to nonplanar geometries. Structures, stabilities, charge distributions, vertical electron-detachment energies and simulated IR spectra for C₂Ag_n^– (n = 4–17) are discussed, with dicarbon attached outside or inserted inside the silver entity. In particular, the spectra show two main bands associated with the relative motions of the carbon and silver parts as a whole and stretching vibration in C₂. Their relative intensities are correlated with the structural features of the systems. A sequential mechanism is proposed for formation of the metastable core–shell C₂Ag₁₇^– species (found to release the carbon core upon electron detachment). The results are believed to be accessible for experimental verification.

GRAPHICAL ABSTRACT

KEYWORDS:

• Clusters
• metal-carbon interfaces
• nano-composites

Acknowledgements

The author acknowledges support of the Ontario Tech University via access to the HPC facilities of the institution and the national ARC platform under the Digital Research Alliance of Canada. Their technical personnel’s assistance via provision of the facility performance is appreciated.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by University of Ontario Institute of Technology.