HYDROGEN in DIAMOND: The results from the visualizations.
- As a result of observing the random
walk of the hydrogen we discovered a new interstital
site for hydrogen in diamond.
- It is
more stable than previously known sites.
Hydrogen in these locations gives
estimates of band gaps and other properties in agreement with
previously made, but inadequately explained experiments.
- 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
Technological advances may come from understanding achieved thru
experimental/computational collaboration via visualization