A DFT study of the isomer variety of dimer-core argento-carbon clusters: From “butterflies” to side-attached to core–shell systems

Abstract

Mixed metal-based nanosystems play increasingly important roles in modern technologies, and combination of silver and carbon have various current applications. Present DFT-based study addresses small carbon-silver clusters with minimal dicarbon component and predicts a few groups of flat and 3D isomers. They are analyzed and compared in terms of structure and stability, charge distribution and polarity, vibrations, and IR spectra. Structures with the C2 dopant at the periphery or centre of the Agn (n = 4–18) hosts are considered, found to exhibit considerable stabilities, and their evolution with the systems size is followed. Simulated IR spectra are predicted to be mainly represented by bands at low frequencies, characteristically dominated by a brightest line which can, however, split upon encapsulation of the carbon core inside the silver shell. Relative intensities of the spectra are related to the structural features, and a hypothetical sequential fragment-based exothermic mechanism for the core–shell system formation is considered.