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 molecules such as pyridine. The reactivity of the metallic systems will be rationalized in terms of the electron populations in the cluster. Optical properties and the metal-ligand affinity will be quantitatively estimated.

Researchers should cite this work as follows:

• Baudilio Tejerina, George C. Schatz (2009), "Optical and Thermodynamic properties of noble metal nanoparticles. Effect of chemical functionalization.," https://nanohub.org/resources/6741.

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1. chemistry
2. molecular simulations
3. nanoelectronics
4. nanoparticles
5. nanoparticles/multilayered
6. quantum chemistry
7. theoretical exercises
8. tool:cndo
9. tool:molst
10. tool:nuitns