|
VI1 recombination in pristine diamond bulk structure.
The left side of the figure represents the 3D structure near the defect.
It can rotate. Click on it and move the mouse.
Interstitial atoms (labeled as A and A') are represented in red.
The diamond conventional cell equivalent has been reported.
Two symmetry operators have been reported : a mirror plane and A2
rotation axis in grey and blue, respectively (inversion center has not been represented).
The same letter is used as label for symmetry related atoms, such as A and A'.
Distances and angles of interest have been printed.
The corresponding point along the recombination path is reported with a red dot on the
energy graph on the right side. It is possible to move along the path thanks to the
buttons at the bottom of the figure. This figure has been computed with a B3LYP hybrid
Hamiltonian and a 64 atoms cell.
|
