Phonon spectra of clean and Ni-terminated diamond (111) surfaces: An ab-initio study

Jeong Woo Yang, Jong Hwan Park, Min Gyo Byun, Nong Moon Hwang, Jinwoo Park, Byung Deok Yu

Research output: Contribution to journalArticlepeer-review

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The phonon densities of states (ph-DOSs) of clean and Ni-terminated C(111) surfaces with 1 × 1 and 2 × 1 surface structures were investigated using ab-initio density functional perturbation theory. The ph-DOSs showed vibrational spectra associated with the surface structures of C(111) and Ni/C(111). Further analyses of various surface phonon modes were performed to identify vibrational features involving the surface atoms of C(111) and Ni/C(111). These features provide important information for experimentally verifying the formation of a diamond bulk-like structure at Ni/C(111), as suggested in a previous study.

Original languageEnglish
Pages (from-to)134-139
Number of pages6
JournalCurrent Applied Physics
StatePublished - Jan 2021


  • Ab-initio calculations
  • Clean C(111) surfaces
  • Ni-terminated C(111) surfaces
  • Phonon modes
  • Phonon spectra


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