Identifying defects in nanoscale materials

We have developed a novel iterative experimental-theoretical technique which can identify the atomic structure of defects in many-atom nanoscale materials from scanning tunneling microscopy and spectroscopy data. A given model for a defect structure is iteratively improved until calculated microscopy and spectroscopy data based on the model converge on the experimental results. We use the technique to identify a defect responsible for the electronic properties of a carbon nanotube intramolecular junction. Our technique can be extended for analysis of defect structures in nanoscale materials in general.