Strain-induced spin crossover and spin-polarized currents in a prototype graphene nanoribbon
Literature Information
Maria Cristina dos Santos
Graphene nanoribbons with well defined edges have been shown to possess high conductivities and behave like a quantum wire. Methods from synthetic organic chemistry have successfully been applied to produce such nanoribbons with smooth and chemically stable edges by saturation with hydrogen. Herein, we present ab initio calculations in a family of molecules related to the thinnest graphene nanoribbon, substitutionally doped with sulfur, for which synthetic methods are available. We show that sulfur doping can suppress the polyradical nature of these molecules. A strain-induced transition to a magnetic state is predicted for some of the studied molecules, at elongations as low as 1 Å. The transport properties were calculated using the Landauer–Imry elastic scattering theory. It is shown that in the strain-induced magnetic state, the molecular conductance associated with the minority spins is three orders of magnitude larger than that of the majority of the spins, thus providing evidence of a graphene nanoribbon spin filter.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














