Reactions of N and O containing species on a C(100):H 2x1 reconstructed diamond surface

Cartesian coordinates and calculated energies for all species involved in the QM calculations of Figures 2, 6 and 8, and a sample structure for the full QM/MM system in Tinker MM format.

Complete download (zip, 395.6 KiB)

Creator(s) Colin Western, Magdalena Ulmeanu, Paul May, Benjamin Truscott, Michael Ashfold, Hao Liu
Funder Engineering and Physical Sciences Research Council
Publication date 15 Feb 2017
Language eng
Publisher University of Bristol
Licence Non-Commercial Government Licence for public sector information
DOI 10.5523/bris.2ddiq4srpok6o2aj83xl58jggx
Citation Colin Western, Magdalena Ulmeanu, Paul May, Benjamin Truscott, Michael Ashfold, Hao Liu (2017): Reactions of N and O containing species on a C(100):H 2x1 reconstructed diamond surface. https://doi.org/10.5523/bris.2ddiq4srpok6o2aj83xl58jggx
Total size 395.6 KiB

Data Resources