Beyond Geometry: Hole-Edge Atomic Configuration as a Design Variable in Graphyne Kirigami
Abstract
Kirigami-inspired cuts are an established route to stretchability in two-dimensional materials. At the nanoscale, however, cut edges are not purely geometric: they comprise discrete atomic configurations that can alter the mechanical response. In graphene, a given cut geometry fixes the edge structure; graphyne, a porous carbon allotrope with an intrinsic band gap, lifts this constraint, as identical cut geometries can yield distinct hole-edge configurations. Using molecular dynamics simulations, we report the first atomistic study of γ-graphyne kirigami (GYK), and compared with graphene kirigami. GYK reaches yield strains up to 9.6 times that of pristine γ-graphyne, with a response governed by both cut geometry and local hole-edge structure. Removing just two carbon atoms at selected edge sites further raises the yield strain by up to 35%, with little loss of yield stress. These findings identify hole-edge atomic configuration as an additional design parameter, expanding the design space for nanoscale kirigami engineering.
Related
- Fully differentiable framework for inverse identification of geometry and material parameters with application to determining stress-free configuration of soft tissues
- Variable-Cliff Nielsen Geometry and an Exponent -4/3 Lower Bound for the Infinite-Cliff Diameter
- A unified geometric design framework for kirigami structures
- Kirigami-actuated reconfigurable topological photonic crystals.
- Beyond Mutual Information: Extension Profiles and Shape Functions of Random Variable Pairs
BibTeX
@misc{kanegae2026beyond,
title = {{Beyond Geometry: Hole-Edge Atomic Configuration as a Design Variable in Graphyne Kirigami}},
author = {Guilherme B. Kanegae and Alexandre F. Fonseca},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.36468},
eprint = {2610.36468},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.36468},
}
RIS
TY - UNPB
TI - Beyond Geometry: Hole-Edge Atomic Configuration as a Design Variable in Graphyne Kirigami
AU - Guilherme B. Kanegae
AU - Alexandre F. Fonseca
PY - 2026
DA - 2026/10/27
PB - arXiv
DO - 10.48550/arxiv.2610.36468
UR - https://arxiv.org/abs/2610.36468
AB - Kirigami-inspired cuts are an established route to stretchability in two-dimensional materials. At the nanoscale, however, cut edges are not purely geometric: they comprise discrete atomic configurations that can alter the mechanical response. In graphene, a given cut geometry fixes the edge structure; graphyne, a porous carbon allotrope with an intrinsic band gap, lifts this constraint, as identical cut geometries can yield distinct hole-edge configurations. Using molecular dynamics simulations, we report the first atomistic study of γ-graphyne kirigami (GYK), and compared with graphene kirigami. GYK reaches yield strains up to 9.6 times that of pristine γ-graphyne, with a response governed by both cut geometry and local hole-edge structure. Removing just two carbon atoms at selected edge sites further raises the yield strain by up to 35%, with little loss of yield stress. These findings identify hole-edge atomic configuration as an additional design parameter, expanding the design space for nanoscale kirigami engineering.
ER -