Chapter 5 Wave Packet Dynamical Calculations for Carbon Nanostructures

摘要

Wave packet dynamics is an efficient method of computational quantum mechanics. Understanding the dynamics of electrons in nanostructures is important in both interpreting measurements on the nano-scale and for designing nanoelectronics devices. The time dependent dynamics is available through the solution of the time dependent Schr?dinger- or Dirac equation. The energy dependent dynamics can be calculated by the application of the time-energy Fourier transform. We performed such calculations for various sp~2 carbon nanosystems, e.g. graphene grain boundaries and nanotube networks. We identified the global- and local structural properties of the system which influence the transport properties, such as the structures, sizes, and relative angles of the translation periodic parts, and the microstructure of the interfaces between them. Utilizing modified dispersion relations makes it possible to extend the method to graphene like materials as well.