CECAM - Atomic structure of nanosystems from first-principles simulations and microscopy experimentsAtomic structure of nanosystems from first-principles simulations and microscopy experiments

Methods - application of first principles methods to atomistic modeling of nanoscale materials, including advanced approaches for studying excited states, and the limits of accuracy in electronic structure calculations of defects.
TEM image simulations based on DFT data
Simulations of EELS and ELNES spectra
Advanced computational techniques for STM and AFM
Simulations of STM spectra
Production of defects under electron beam and minimization of the damage
Progress in aberration-corrected high resolution transmission electron microscopy (AC-HRTEM) studies of carbon and other nanostructures
Electron-beam-mediated engineering of nanostructures
STM/AFM manipulation of nanostructures
Surface chemistry at the nanoscale - particular emphasis will be placed on those systems where defects and impurities clearly dominate reactive properties.

Atomic structure of nanosystems from first-principles simulations and microscopy experiments