HYDROGEN in DIAMOND: The results from the visualizations.

  1. As a result of observing the random walk of the hydrogen we discovered a new interstital site for hydrogen in diamond.

  2. It is more stable than previously known sites.

  3. Hydrogen in these locations gives estimates of band gaps and other properties in agreement with previously made, but inadequately explained experiments.

  4. Two hydrogen atoms form complexes that limit further diffusion. This appears to be a good way to contain the destructive effects of hydrogen such as passivation of dopants.

Technological advances may come from understanding achieved thru experimental/computational collaboration via visualization of simulations.