Deceptive orbital confinement at edges and pores of carbon-based 1D and 2D nanoarchitectures

Ignacio Piquero-Zulaica (), Eduardo Corral-Rascón, Xabier Diaz de Cerio, Alexander Riss (), Biao Yang, Aran Garcia-Lekue (), Mohammad A. Kher-Elden, Zakaria M. Abd El-Fattah, Shunpei Nobusue, Takahiro Kojima, Knud Seufert, Hiroshi Sakaguchi (), Willi Auwärter and Johannes V. Barth
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Ignacio Piquero-Zulaica: Technical University of Munich
Eduardo Corral-Rascón: Technical University of Munich
Xabier Diaz de Cerio: Donostia International Physics Center (DIPC)
Alexander Riss: Technical University of Munich
Biao Yang: Technical University of Munich
Aran Garcia-Lekue: Donostia International Physics Center (DIPC)
Mohammad A. Kher-Elden: Al-Azhar University
Zakaria M. Abd El-Fattah: Al-Azhar University
Shunpei Nobusue: Kyoto University
Takahiro Kojima: Kyoto University
Knud Seufert: Technical University of Munich
Hiroshi Sakaguchi: Kyoto University
Willi Auwärter: Technical University of Munich
Johannes V. Barth: Technical University of Munich

Nature Communications, 2024, vol. 15, issue 1, 1-9

Abstract: Abstract The electronic structure defines the properties of graphene-based nanomaterials. Scanning tunneling microscopy/spectroscopy (STM/STS) experiments on graphene nanoribbons (GNRs), nanographenes, and nanoporous graphene (NPG) often determine an apparent electronic orbital confinement into the edges and nanopores, leading to dubious interpretations such as image potential states or super-atom molecular orbitals. We show that these measurements are subject to a wave function decay into the vacuum that masks the undisturbed electronic orbital shape. We use Au(111)-supported semiconducting gulf-type GNRs and NPGs as model systems fostering frontier orbitals that appear confined along the edges and nanopores in STS measurements. DFT calculations confirm that these states originate from valence and conduction bands. The deceptive electronic orbital confinement observed is caused by a loss of Fourier components, corresponding to states of high momentum. This effect can be generalized to other 1D and 2D carbon-based nanoarchitectures and is important for their use in catalysis and sensing applications.

Date: 2024
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DOI: 10.1038/s41467-024-45138-w

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