TY - JOUR
T1 - Generation of "graphene Arch-Bridge" on a Diamond Surface by Si Doping
T2 - A First-Principles Computational Study
AU - Bai, Shandan
AU - Xu, Jingxiang
AU - Wang, Yang
AU - Zhang, Qi
AU - Tsuruda, Takeshi
AU - Higuchi, Yuji
AU - Ozawa, Nobuki
AU - Adachi, Koshi
AU - Martin, Jean Michel
AU - Kubo, Momoji
N1 - Funding Information:
This research was supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) as “Exploratory Challenge on Post-K Computer” (Challenge of Basic Science-Exploring Extremes through Multi-Physics and Multi-Scale Simulations), JST CREST, Cross-Ministerial Strategic Innovation Promotion Program (SIP) “Innovative Combustion Technology” (Funding agency: JST), and “Tohoku Innovative Materials Technology Initiatives for Reconstruction (TIMT)” funded by MEXT and Reconstruction Agency, Japan. We gratefully acknowledge the Center for Computational Materials Science (CCMS, Tohoku University) for the use of their MAterials science Supercomputing system for Advanced MUlti-scale simulations towards NExt-generation—Institute for Materials Research (MASAMUNE-IMR).
Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/12/3
Y1 - 2020/12/3
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.0c09716
DO - 10.1021/acs.jpcc.0c09716
M3 - Article
AN - SCOPUS:85096596989
SN - 1932-7447
VL - 124
SP - 26379
EP - 26386
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 48
ER -