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Issue 18, 2019
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Triangular graphene nanofragments: open-shell character and doping

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Abstract

In this work we study the intricacies of the electronic structure properties of triangular graphene nanofragments (TGNFs) in their ground and low-lying excited states by means of ab initio quantum chemistry calculations. We focus our attention on the radical and diradical characters of phenalenyl and triangulene, the smallest members of the TGNF family, and we describe the nature of their low-lying excited states. Moreover, we rationalize the modulation of the electronic and magnetic properties by means of selective boron or nitrogen substitution of carbon sites and by hydrogen saturation. The obtained results aim to guide future design of graphene-based materials with well-defined properties.

Graphical abstract: Triangular graphene nanofragments: open-shell character and doping

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Article information


Submitted
01 Feb 2019
Accepted
04 Mar 2019
First published
04 Mar 2019

Phys. Chem. Chem. Phys., 2019,21, 9069-9076
Article type
Paper

Triangular graphene nanofragments: open-shell character and doping

M. E. Sandoval-Salinas, A. Carreras and D. Casanova, Phys. Chem. Chem. Phys., 2019, 21, 9069
DOI: 10.1039/C9CP00641A

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