Generation of "graphene Arch-Bridge" on a Diamond Surface by Si Doping: A First-Principles Computational Study

Shandan Bai, Jingxiang Xu, Yang Wang, Qi Zhang, Takeshi Tsuruda, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

Abstract

We reveal the generation of the "Graphene Arch-Bridge"on a diamond (111) surface by Si doping via first-principles calculations. The "Graphene Arch-Bridge"is different from a simple graphene structure because both its ends are pinned to the diamond surface, and it has an interesting arched-type curved structure. The large stress around the doped Si atom leads to the transition of the six-membered C ring to a five-membered C ring. The C atom excluded from the ring by this transition changes from an sp3 carbon to an sp2 carbon and generates the "Graphene Arch-Bridge"on the diamond (111) surface. These results suggest that the generation of the five-membered C ring by stress due to the Si doping is the reason why the "Graphene Arch-Bridge"is generated. Finally, we propose that the "Graphene Arch-Bridge"is the origin of the experimentally observed super-low friction of Si-doped diamond-like carbon (DLC). Furthermore, we suggest that the "Graphene Arch-Bridge"leads to the lower wear properties of Si-doped DLC compared with nondoped DLC because its ends of the bridge are pinned to the DLC surface.

Original languageEnglish
Pages (from-to)26379-26386
Number of pages8
JournalJournal of Physical Chemistry C
Volume124
Issue number48
DOIs
Publication statusPublished - 2020 Dec 3

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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