The aim to this short course is to apply density functional theory to simulate the properties and spectroscopic data of various types of nanostructured materials. We will show that the stability and electronic properties, as well as infrared, Raman, UV-vis, dichroism, and X-ray photoelectron spectra can be easily obtained. Fullerenes, nanotubes, and metallic nanoparticles with bare and functionalized surfaces will be considered and the simulated spectra will be directly compared with experimental findings.
Contents
1. Fullerenes
1.1. Stability
1.2. Infrared vs Raman spectra
1.3. Thermal behavior
1.4. Circular dichroism
2. Carbon nanotubes
2.1. Surface functionalization and doping
2.2. Simulation of XPS data
2.3. Analysis of chemical reactions and diffusion of adsorbates on the nanotube surface
3. Metallic clusters
3.1. Stability and adsorption properties
3.2. Vibrational behavior
3.3 Interconversion process between different isomers
