Substrate-Independent
Growth of Atomically Precise
Chiral Graphene Nanoribbons

de Oteyza, Dimas G; García-Lekue, Aran; Vilas-Varela, Manuel; Merino-Díez, Néstor; Carbonell-Sanromà, Eduard; Corso, Martina; Vasseur, Guillaume; Rogero, Celia; Guitián, Enrique; Pascual, Jose Ignacio; Ortega, J. Enrique; Wakayama, Yutaka; Peña, Diego

doi:10.1021/acsnano.6b05269

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Substrate-Independent Growth of Atomically Precise Chiral Graphene Nanoribbons

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Author(s): Dimas G. de Oteyza ^† ^, ^‡ ^, ^§ ^, , Aran García-Lekue ^† ^, ^‡ , Manuel Vilas-Varela ^∥ , Néstor Merino-Díez ^† ^, ^⊥ , Eduard Carbonell-Sanromà ^⊥ , Martina Corso ^‡ ^, ^§ ^, ^⊥ , Guillaume Vasseur ^† ^, ^§ , Celia Rogero ^† ^, ^§ , Enrique Guitián ^∥ , Jose Ignacio Pascual ^‡ ^, ^⊥ , J. Enrique Ortega ^† ^, ^§ ^, ^# , Yutaka Wakayama ^¶ , Diego Peña ^∥ ^,

Publication date (Electronic): 22 August 2016

Journal: ACS Nano

Publisher: American Chemical Society

Keywords: on-surface synthesis, Ullmann coupling, cyclodehydrogenation, scanning tunneling microscopy , core-level photoemission, density functional theory

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Abstract

Contributing to the need for new graphene nanoribbon (GNR) structures that can be synthesized with atomic precision, we have designed a reactant that renders chiral (3,1)-GNRs after a multistep reaction including Ullmann coupling and cyclodehydrogenation. The nanoribbon synthesis has been successfully proven on different coinage metals, and the formation process, together with the fingerprints associated with each reaction step, has been studied by combining scanning tunneling microscopy, core-level spectroscopy, and density functional calculations. In addition to the GNR’s chiral edge structure, the substantial GNR lengths achieved and the low processing temperature required to complete the reaction grant this reactant extremely interesting properties for potential applications.

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Most cited references 41

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WSXM: a software for scanning probe microscopy and a tool for nanotechnology.

I Horcas, R FERNÁNDEZ, J. M. Gómez-Rodríguez … (2007)

In this work we briefly describe the most relevant features of WSXM, a freeware scanning probe microscopy software based on MS-Windows. The article is structured in three different sections: The introduction is a perspective on the importance of software on scanning probe microscopy. The second section is devoted to describe the general structure of the application; in this section the capabilities of WSXM to read third party files are stressed. Finally, a detailed discussion of some relevant procedures of the software is carried out.

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Energy Gaps in Graphene Nanoribbons

Marvin L. Cohen, Young-Woo Son, Steven Louie (2007)

Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation. Both varieties of ribbons are shown to have band gaps. This differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them. Our {\it ab initio} calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges. For GNRs with zigzag shaped edges, gaps appear because of a staggered sublattice potential on the hexagonal lattice due to edge magnetization. The rich gap structure for ribbons with armchair shaped edges is further obtained analytically including edge effects. These results reproduce our {\it ab initio} calculation results very well.

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The SIESTA method for ab initio order-N materials simulation

Alberto García, Daniel Sánchez-Portal, Pablo Ordejon … (2002)

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need of an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory, required to minimize the energy, to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.

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Author and article information

Journal

Journal ID (nlm-ta): ACS Nano

Journal ID (iso-abbrev): ACS Nano

Journal ID (publisher-id): nn

Journal ID (coden): ancac3

Title: ACS Nano

Publisher: American Chemical Society

ISSN (Print): 1936-0851

ISSN (Electronic): 1936-086X

Publication date (Electronic): 22 August 2016

Publication date (Print): 27 September 2016

Volume: 10

Issue: 9

Pages: 9000-9008

Affiliations

[† ]Donostia International Physics Center (DIPC) , Paseo Manuel Lardizabal 4, 20018 San Sebastián, Spain

[‡ ]Ikerbasque, Basque Foundation for Science , 48011 Bilbao, Spain

[§ ]Materials Physics Center, Centro de Física de Materiales (CSIC/UPV-EHU) , Paseo Manuel Lardizabal 5, 20018 San Sebastián, Spain

[∥ ]Centro de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS) and Departamento de Química Orgánica, Universidade de Santiago de Compostela , 15782 Santiago de Compostela, Spain

[⊥ ]CIC nanoGUNE , Avenida de Tolosa 76, 20018 San Sebastián, Spain

[# ]Departamento de Física Aplicada I, Universidad del País Vasco , 20018 San Sebastián, Spain

[¶ ]International Center of Materials Nanoarchitectonics, National Institute for Materials Science , 1-1 Namiki, Tsukuba 305-0044, Japan

Author notes

[* ]E-mail: d_g_oteyza@ 123456ehu.es .

[* ]E-mail: diego.pena@ 123456usc.es .

Article

DOI: 10.1021/acsnano.6b05269

PMC ID: 5043421

PubMed ID: 27548516

SO-VID: 9563d465-c773-47e6-a8a2-b08cd81f0bf3

License:

This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

History

Date received : 04 August 2016

Date accepted : 22 August 2016

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document-id-old-9 nn6b05269

document-id-new-14 nn-2016-052693

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ScienceOpen disciplines: Nanotechnology

Keywords: on-surface synthesis,ullmann coupling,cyclodehydrogenation,scanning tunneling microscopy,core-level photoemission,density functional theory

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ScienceOpen disciplines: Nanotechnology

Keywords: on-surface synthesis, ullmann coupling, cyclodehydrogenation, scanning tunneling microscopy, core-level photoemission, density functional theory

Substrate-Independent Growth of Atomically Precise Chiral Graphene Nanoribbons

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Abstract

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Electrospinning for biomedical applications

Most cited references 41

WSXM: a software for scanning probe microscopy and a tool for nanotechnology.

Energy Gaps in Graphene Nanoribbons

The SIESTA method for ab initio order-N materials simulation

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