The V+I defects in diamond, and their possible recombination
S. Salustro, Y. Noël, C. M. Zicovich-Wilson, P. Olivero, and R. Dovesi
Geometries
Figure A :
The diamond VI2D defect geometry. Click to see the 3D figure and caption details.
Figure B :
The diamond VI2S defect geometry. Click to see the 3D figure and caption details.
Figure C :
The diamond VI1 defect geometry. Click to see the 3D figure and caption details.
Figure D :
The diamond VI1 Transition State (TS) defect geometry. Click to see the 3D figure and caption details.
Frequencies
Figure E :
The diamond VI2D defect vibration modes. Click to see the 3D figure and caption details.
Figure F :
The diamond VI2S defect vibration modes. Click to see the 3D figure and caption details.
Figure G :
The diamond VI1 defect vibration modes. Click to see the 3D figure and caption details.
Figure H :
The diamond VI1 transition state vibration modes. Click to see the 3D figure and caption details.
Recombination
Figure I :
The diamond VI1 recombination in pristine diamond bulk structure. Click to see the 3D figure and caption details.