This is a project under Georgia Tech Virtically Integrated Program, Bid Data and Quantum Mechanics, supervised by Dr. Andrew Medford & advise by Kaylee and Jagriti. The course information can be found here
This page consist of Boron doped TiO2 with adsorbate, Carbon doped TiO2 with adsorbate and empty slab. All these work are my individual work, however I collab with other two group mates Ramon, Jason, and Cody on other p-block elemets as well as performing the data analysis.
Default distance of adsorbate is 1.2 Angstrom (while we used to use 1.348 Angstrom)
- 14BN2 and 14BO2 means the adsorbate is placed at 1.4 Angstrom
- BN2 and BO2 is default setting
- B_Base is empty slab with boron as dopant.
Adsorbate is only placed at 1.2 Angstrom
Instead of dopant, the location is an oxygen atom. The energy value is used to calculate the molecular oxygen and nitrogen adsorption energy.
- energy.txt has the final relaxation energy.
- atoms.traj can be visualized with the visualizernb.ipynb, note that the view path in visualizer needs to be edited each time.
- opt.log records the optimization energy through out the whole simulation in QuantumEspresso.
- stderr is the error file. (or stderr-1 in CO2)
- stdout is the out file. (or stdout-t in CO2)