Distinguishing two isomers of Nd@C82 by scanning tunneling microscopy and density functional theory

Leigh DF, Owen JHG, Lee SM, Porfyrakis K, Ardavan A, Dennis TJS, Pettifor DG, Briggs GAD

Two different structural isomers of Nd@C82 have been isolated using two-stage high-performance liquid chromatography. Their molecular orbital structures have been studied by a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Matching filled and empty-states STM images to DFT calculations allowed us to distinguish directly between the two isomers on the surface. © 2005 Elsevier B.V. All rights reserved.