Objective: The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website (QC-Lab) 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: hydrogenated (HNDs) and dehydrogenated (DHDs). Selected dopants M [M=Be, Mg, Ca, Si, O, S] [will be compared. The chemical stabilities are elucidated in terms of (a) stabilization and complexion energies, (b) first ionization energies based on Koopmans’ theorem and (c) examination of the electron charge density. The optical properties of the final geometries will also be quantitatively estimated using the semiempirical electronic method CNDO/INDO (Complete/Intermediate Neglect of Differential Overlap) also at the nanoHUB.org website.

Studied complexes for this exercise:

The presentation corresponding to this exercise can be found at: Introduction to Computational Chemistry Using the NUITNS Simulation Toolkit in nanoHUB.

Researchers should cite this work as follows:

• Tomekia Simeon (2022), "Chemical and Physical Properties of Endohedrally Doped Nanodiamonds," https://nanohub.org/resources/36660.

  BibTex | EndNote

1. chemistry
2. CNDO/INDO
3. computational chemistry
4. doping
5. electronic structure
6. material properties
7. nanodiamonds
8. optical properties
9. QC-Lab
10. quantum chemistry
11. semi-empirical methods
12. simulation-based learning