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Sc-Computation-Paper-in-Carbon-2022

Raw data and supplementary Info for the Computational paper about Sc adsorbates on Diamond, published in Carbon 2022

Complete download (zip, 60.5 MiB)

Creator(s) Paul May
Publication date 22 Apr 2022
Language eng
Publisher University of Bristol
Licence Non-Commercial Government Licence for public sector information
DOI 10.5523/bris.36mect2yhyabk2j1amkvbwqlrw
Citation Paul May (2022): Sc-Computation-Paper-in-Carbon-2022. https://doi.org/10.5523/bris.36mect2yhyabk2j1amkvbwqlrw
Total size 60.5 MiB

Sub-levels

  • Base_geometries
    • Bare_surface
      • Bare_1x1
      • Bare_2x1
    • H-termination
    • N-termination
      • N-term-1x1
      • N-term-2x1
    • O-termination
      • Ether
      • Ketone
  • Charge_density
    • 0.25ML_Sc-term
    • 0.25ML_ScN-term
    • 0.25ML_ScO-term
  • High-res_figures
  • PDOS
    • 0.25ML_Sc-term
      • Bulk-C
      • Sc
      • Surf-C
    • 0.25ML_ScN-term
      • Bulk-C
      • N
      • Sc
      • Surf-C
    • 0.25ML_ScO-term
      • Bulk-C
      • O
      • Sc
      • Surf-C
    • Bare-2x1
      • Bulk-C
      • Surf-C
    • N-term-2x1
      • Bulk-C
      • N
      • Surf-C
    • O-term-1x1
      • Ether
        • Bulk-C
        • O
        • Surf-C
      • Ketone
        • Bulk-C
        • O
        • Surf-C
  • Sc-adsorbed_N-term_surface
    • 0.25_ML
      • HB
      • HH
      • T3
    • 0.5_ML
      • HB+T4_zigzag
      • HB_identical
      • HH+T3_linear
      • HH+T3_zigzag
      • T3_identical
      • T4_identical
    • 1_ML
      • HB+T3
      • HB+T4
      • HH+T3
      • HH+T4
  • Sc-adsorbed_O-term_surface
    • 0.25_ML
      • HH
      • T3
    • 0.5_ML
      • HH+T3_linear
      • HH+T3_zigzag
      • HH_identical
      • T3_identical
    • 1_ML
      • HB+T3
      • HB+T4
      • HH+T3
  • Sc-adsorbed_bare_surface
    • 0.25_ML
      • HB
      • HH
      • T3
    • 0.5_ML
      • HH+T3_linear
      • HH+T3_zigzag
      • HH_identical
      • T3_identical
    • 1_ML
      • HB+T3
      • HB+T4
      • HH+T3

Data Resources

  • README.txt TXT

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Sc-Computation-Paper-in-Carbon-2022

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Some of the most significant discoveries of the last century are associated with research carried out in Bristol. We currently enjoy an outstanding international reputation as... read more

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License

Non-Commercial Government Licence for public sector information

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