abstract
I report the theoretical prediction of non-trivial physics in a one-dimensional multiradical system consisting in fused six- and five-membered pi\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\pi$$\end{document}-conjugated carbon rings, known as oligo(indenoindene) (OInIn). Topologically protected electronic states may emerge in fermionic chains if there is an alternation in the coupling of adjacent unpaired electrons, being described effectively by the Su-Schrieffer-Heeger (SSH) model. Class-II OInIn isomers act as tight-binding chains in the non-interacting regime, and thus, we can expect the emergence of SSH physics in an OInIn produced by the combination of two isomers that belong to this class. That is the case of the system studied in this manuscript, whose calculated non-interacting band structure shows a gap opening compared to the gapless pure isomeric forms, hosting ingap localized states at the chain termini depending on the termination, and a nonzero Zak phase that confirms the non-trivial topology. These results were consistent with spin unrestricted mean-field Hubbard and density functional theory calculations, showing antiferromagnetic unquenched local magnetic moments at the pentagons, and strong edge localization depending on the termination. This work advances in the understanding of the physics of non-alternant multiradical pi\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\pi$$\end{document}-conjugated hydrocarbons.
keywords
NONLINEAR-OPTICAL PROPERTIES; ON-SURFACE SYNTHESIS; BASIS-SETS; GRAPHENE NANORIBBONS; AROMATICITY; CHARACTER; MODE
subject category
Chemistry
authors
Ortiz, R
our authors
Ricardo Ortiz Cano
Junior ResearcherProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
acknowledgements
This work was supported financially within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020), and LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC).