Diaphite-structured nanodiamonds with six- and twelve-fold symmetries

Péter Németh, Kit McColl, Laurence A.J. Garvie, Christoph G. Salzmann, Chris J. Pickard, Furio Corà, Rachael L. Smith, Mohamed Mezouar, Christopher A. Howard, Paul F. McMillan

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Nanodiamonds (ND) with 1-5 nm dimensions found in meteorites or produced by chemical vapour deposition (CVD) and detonation synthesis are typically described in terms of an sp3-bonded carbon network. However, ultra-high-resolution transmission electron microscopy (uHRTEM) combined with density functional theory (DFT) modelling leads to a different structural interpretation. uHRTEM imaging and nanodiffraction studies of many NDs show six-fold symmetry features whose identity has long been controversial. We also observe diffraction patterns with twelve equally-spaced and symmetrically but unequally arranged reflections, indicating structures with crystallographically-forbidden ideal and distorted twelve-fold symmetry. Structural models based on our DFT calculations lead to an interpretation of these unusual features found throughout the meteoritic and CVD samples in terms of sp3 domains arranged around and coherently bonded to graphitic domains embedded within the diamond matrix. The bonding at the sp2-sp3 interface can explain the unusual features observed in electron energy-loss spectra (EELS) below the onset of the main diamond C1s core-loss edge leading to predictions of low-dimensional conductivity behaviour. The presence of sp2- as well as sp3-bonded regions allows us to interpret previously unexplained features of the Raman spectra and EELS data of ND materials.

Original languageEnglish (US)
Article number108573
JournalDiamond and Related Materials
StatePublished - Nov 2021


  • Density functional calculations
  • Diaphite
  • Nanodiamonds
  • Six - and twelve-fold symmetries
  • Ultra-high-resolution TEM
  • sp- and sp- bonded nanomaterials

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Chemistry
  • Mechanical Engineering
  • Materials Chemistry
  • Electrical and Electronic Engineering


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