Computation of STM images of carbon nanotubes



Scanning tunneling microscopy (STM) is the only probing technique that allows for the investigation of both the topography and the electronic structure of carbon nanosystems at a subnanometer resolution. The interpretation of the STM images of carbon nanostructures involves complications that are normally absent in the study of planar crystalline surfaces. The complications typically appear from a number of quantum effects responsible for distortions in the microscope image of a nano-object. Because of these difficulties, computer simulation plays an extremely important role in the analysis of experimental data. In the current article, we report on two theoretical approaches developed for aiding in the interpretation and understanding of the formation of the STM image of a nanotube: first, the quantum mechanical dynamics of a wave packet, which allows for the modeling of the flow of the tunneling current between a tip and a nanotube supported by a substrate; and, second, a tight-binding perturbation theory that allows for the explicit calculation of realistic STM images and scanning tunneling spectra of carbon nanostructures. An atlas of computed STM images is provided for a series of 27 single-wall nanotubes with diameter around 1.3 nm. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003