Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations

We report orientation-specific, surface-sensitive structural characterization of colloidal CdSe nanorods with extended X-ray absorption fine structure spectroscopy and ab initio density functional theory calculations. Our measurements of crystallographically aligned CdSe nanorods show that they have reconstructed Cd-rich surfaces. They exhibit orientation-dependent changes in interatomic distances which are qualitatively reproduced by our calculations. These calculations reveal that the measured interatomic distance anisotropy originates from the nanorod surface.