A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

Abstract

In this study, we present a framework for characterizing the structural and thermal properties of small nanoparticle catalysts by combining precise synthesis, extended X-ray absorption fine structure (EXAFS) spectroscopy, and density functional theory (DFT) calculations. We demonstrate the capability of this approach by characterizing the atomic structure and vibrational dynamics of Au₁₄₇. With the combination of EXAFS spectroscopy and DFT, the synthesized Au₁₄₇ nanoparticles are determined to have an icosahedral structure. A decrease in the Einstein temperature of the Au₁₄₇ particles compared to their bulk value was observed and interpreted in terms of softer vibration modes of surface bonds.