Car–Parrinello molecular dynamics study of the coordination on Al3+ (aq)

The solution of the Al3+ cation has been simulated for coordination numbers 4, 5 and 6 in order to test their stability. The trajectories confirm the stability of the four- and six-coordinated Al3+ structures and Helmholtz's free energy estimations show the dehydration energy to decrease along with the coordination number. The five-coordinated structure turned into a six-coordinated one after 80 ps.