TY - JOUR
T1 - Superlubric Graphullerene
AU - Ying, Penghua
AU - Hod, Oded
AU - Urbakh, Michael
N1 - Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society.
PY - 2024/8/28
Y1 - 2024/8/28
N2 - Graphullerene (GF), an extended quasi-two-dimensional network of C60 molecules, is proposed as a multicontact platform for constructing superlubric interfaces with layered materials. Such interfaces are predicted to present very small and comparable sliding energy corrugation regardless of the identity of the underlying flat layered material surface. It is shown that, beyond the geometrical effect, covalent interlinking between the C60 molecules results in reduction of the sliding energy barrier. For extended GF supercells, negligible sliding energy barriers are found along all sliding directions considered, even when compared to the case of the robust superlubric graphene/h-BN heterojunction. This suggests that multicontact architectures can be used to design ultrasuperlubric interfaces, where superlubricity may persist under extreme sliding conditions.
AB - Graphullerene (GF), an extended quasi-two-dimensional network of C60 molecules, is proposed as a multicontact platform for constructing superlubric interfaces with layered materials. Such interfaces are predicted to present very small and comparable sliding energy corrugation regardless of the identity of the underlying flat layered material surface. It is shown that, beyond the geometrical effect, covalent interlinking between the C60 molecules results in reduction of the sliding energy barrier. For extended GF supercells, negligible sliding energy barriers are found along all sliding directions considered, even when compared to the case of the robust superlubric graphene/h-BN heterojunction. This suggests that multicontact architectures can be used to design ultrasuperlubric interfaces, where superlubricity may persist under extreme sliding conditions.
KW - density functional theory calculations
KW - graphullerene
KW - interlayer potentials
KW - multicontact
KW - registry index
KW - sliding energy corrugation
KW - structural superlubricity
UR - http://www.scopus.com/inward/record.url?scp=85201696745&partnerID=8YFLogxK
U2 - 10.1021/acs.nanolett.4c02794
DO - 10.1021/acs.nanolett.4c02794
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C2 - 39158098
AN - SCOPUS:85201696745
SN - 1530-6984
VL - 24
SP - 10599
EP - 10604
JO - Nano Letters
JF - Nano Letters
IS - 34
ER -