Raman Spectroscopy of AgNO3 Complex Encapsulated Fullerene (C60) Microcube

Ag + -fullerene (C 60 ) hybrid microcrystal is synthesized by a liquid-liquid interfacial precipitation, which shows the broadened and weakened Raman bands , relative to original C 60 monomers . Our experimental results, combined with numerical calculation implicate that charge transfer and overlap orbitals between Ag + and C 60 steered this dramatic change of Raman response, due to greatly reduced molecular symmetry and redistributed electron density. Density functional theory (DFT) calculations rationalize the degenerated Raman spectra of Ag + -exohedral fullerene conjugate through ƞ 1 (C1-top) and ƞ 2 (C2-bridge) sites, elucidating that the binding nature (π-5 s and d-π*) shifts partially from electrostatic to covalent bond . This study is expected to render a general and easily accessible Raman approach in deciphering transition metal ion-fullerene interactions.