# 2.6. ReaxFF: Adsorption on ZnS(110)¶

This tutorial illustrates ReaxFF parametrization for ZnS and H₂S on ZnS(110).

The tutorial teaches how to

Note



## 2.6.5. ZnS parametrization results¶

Note

These results only give an example of a possible result. If you rerun the parametrization, your results will likely differ and could either be better or worse.

### 2.6.5.1. ZnS energies¶

 Reference (eV) Prediction (eV) ZnS enthalpy of formation (zincblende) -2.737 -2.737 ZnS enthalpy of formation (rock salt) -2.329 -2.360 H₂S adsorption energy on ZnS(110) (a) -0.742 -0.559 ZnS(110) slab energy relative to bulk (b) +0.124 +0.257

(a): This adsorption energy was not calculated using the in-cell approach

(b): This energy can be converted into a surface energy

### 2.6.5.5. ZnS forces on distorted structures¶

Fig. 2.4 Reference and predicted forces on the two depicted structures. The structures were obtained by geometry-optimizing a slab using a previous iteration of the force field.