• Open Access

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

Authors


  • This work was supported by the Austrian Science Fund (SFB F41, ViCoM, and Project P20893-N19), the Deutsche Forschungsgemeinschaft (SPP 1315, Project GE1676/1-1), the Robert A. Welch Foundation (grant no. D-0005), and the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy (contract number DE-AC02-06CH11357 to H.L. and R.S.). We are grateful to T. J. Mach and T. D. Crawford for implementation of the D2 diagnostic into PSI4 and for performing the respective calculations, as well as to the Vienna Scientific Cluster (VSC), Project 70151 for computer time.

Abstract

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When is an acene stable? The pronounced multiradical character of graphene nanoribbons of different size and shape was investigated with high-level multireference methods. Quantitative information based on the number of effectively unpaired electrons leads to specific estimates of the chemical stability of graphene nanostructures.

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