Teaching Materials (1-4 of 4)

1. Chemical and Physical Properties of Endohedrally Doped Nanodiamonds

   Teaching Materials | 09 Nov 2022 | Contributor(s):: Tomekia Simeon

   The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...

2. Cadmium Selenide Synthesis, Characterization and Modeling

   Teaching Materials | 22 Oct 2021 | Contributor(s):: Shelby Hatch, Evan R. Trivedi, Baudilio Tejerina, George C. Schatz

   This is a combined experiment/computational lab in which cadmium selenide quantum dot nanoparticles are synthesized, their spectra are studied, and the results are modeling using the CNDO/INDO semiempirical electronic structure code. Synthesis and Size Dependent Properties of CdSe Quantum...

3. Optical and Thermodynamic Properties of Gold Metal Nanoparticles - Effect of Chemical Functionalization

   Teaching Materials | 27 May 2021 | Contributor(s):: Baudilio Tejerina, George C. Schatz, Marcelo Carignano

   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.

4. Tutorial on Semi-empirical Band Structure Methods

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   Teaching Materials | 06 Jul 2008 | Contributor(s):: Dragica Vasileska

   This tutorial explains in details the Empirical Pseudopotential Method for the electronic structure calculation, the tight-binding method and the k.p method. For more details on the Empirical Pseudopotential Method listen to the following presentation:Empirical Pseudopotential Method Described...