Skip to content

Commit

Permalink
Merge pull request #46 from reshnashrestha/documentation
Browse files Browse the repository at this point in the history
Documentation update.
  • Loading branch information
reshnashrestha authored Dec 1, 2023
2 parents 525a471 + ce67c8d commit 3708163
Show file tree
Hide file tree
Showing 2 changed files with 2 additions and 5 deletions.
7 changes: 2 additions & 5 deletions cubic_rectangular_configurations.md
Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,7 @@ A tetramer of NaCl is a cluster of four sodium ions (Na+) and four chloride ions
## THE ION–ION POTENTIAL:
The two-body (Na and Cl) potential consists of the sum of the attractive or repulsive point charge Coulomb energy and the repulsive Pauli energy.


$$
U\left(r_{i j}\right)=\left\{\begin{array}{l}{-\frac{e^{2}}{4 \pi \epsilon_{0} r_{i j}}+\alpha e^{-r_{i j} / \rho}+b\left(\frac{c}{r_{i j}}\right)^{12}} (\mathrm{+ -})\\ {+\frac{e^{2}}{4 \pi \epsilon_{0} r_{i j}}+b\left(\frac{c}{r_{i j}}\right)^{12}} (\mathrm{++ or --}) \end{array}\right.
$$
![Alt text](images/potential.png)

where the Coulomb force has constant:

Expand Down Expand Up @@ -77,7 +74,7 @@ initial U : -16.037660834699643 eV

Binding Energy: -8.0188 eV
```
![Alt text](images/initial_cubic_output-1.png)
![Alt text](images/initial_cubic_output.png)

## Optimization:

Expand Down
Binary file added images/potential.png
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.

0 comments on commit 3708163

Please sign in to comment.