8 papers
One-dimensional carbon nanostructures with periodic graphitic nitrogen substitution
Nicolò Bassi, Shantanu Mishra, Zheng Zhang +8
Heteroatom substitution is a powerful route to tune the chemical and electronic properties of carbon nanomaterials. In particular, replacement of an sp2 hybridized carbon atom in t…
Interfacial Coupling and Sparse Intercalation of 7-Atom-Wide Armchair Graphene Nanoribbons by N-Heterocyclic Carbene Monolayers
Dominik Lüthi, Dominik Lüthi, Lin Yang +6
Graphene nanoribbons (GNRs) synthesized on metal substrates experience electronic coupling and screening from the underlying surface, which, although often weak, can modify their o…
Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab
Aliaksandr V. Yakutovich, Daniel Hollas, Edan Bainglass +16
With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. Howeve…
Electronic and Vibrational Properties of On-Surface Synthesized Gulf-Edged Chiral Graphene Nanoribbons
Xuanchen Li, Amogh Kinikar, Vikas Sharma +8
On-surface synthesis enables graphene nanoribbons (GNRs) with atomic precision, but the structural diversity of chiral GNRs remains constrained by the limited range of precursor ar…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Optimized Synthesis and Device Integration of Long 17-Atom-Wide Armchair Graphene Nanoribbons
Jeong Ha Hwang, Nicolò Bassi, Mayada Fadel +15
Seventeen-carbon-atom-wide armchair graphene nanoribbons (17-AGNRs) are promising candidates for high-performance electronic devices due to their narrow electronic bandgap. Atomic…