This laboratory is intended to introduce the student to the use of semiempirical electronic structure methods. In particular, the semiempirical methods will be applied to the study of metallic clusters and the interaction of the clusters with discrete molecular systems such as pyridine. The reactivity of the metallic systems will be rationalized in terms the electron population of the atoms in the cluster. The metal-ligand affinity will be quantitatively estimated.

This laboratory uses the nanoHUB tool CNDO/INDO

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Researchers should cite this work as follows:

• Baudilio Tejerina, George C. Schatz, Marcelo Carignano (2021), "Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization," https://nanohub.org/resources/35086.

  BibTex | EndNote

1. chemistry
2. CNDO/INDO
3. electronic structure
4. gold nanoparticles
5. nanoparticles
6. NCN Group - Chemistry
7. quantum chemistry
8. semi-empirical methods