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

Dataset

Description

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.
Date made available15 Feb 2017
PublisherUniversity of Bristol

Research Output

  • 1 Article (Academic Journal)

Theoretical investigations of the reactions of N and O containing species on a C(100):H 2×1 reconstructed diamond surface

Kelly, M. W., Halliwell, S. C., Rodgers, W. J., Pattle, J. D., Harvey, J. N. & Ashfold, M. N. R., 16 Feb 2017, In : Journal of Physical Chemistry A. 121, p. 2046-2055 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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  • 3 Citations (Scopus)
    243 Downloads (Pure)

    Cite this

    Ulmeanu, M. (Creator), Truscott, B. (Creator), Ashfold, M. (Creator), Liu, H. (Creator), May, P. (Creator), Western, C. (Creator) (15 Feb 2017). Reactions of N and O containing species on a C(100):H 2x1 reconstructed diamond surface. University of Bristol. 10.5523/bris.2ddiq4srpok6o2aj83xl58jggx