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Synthesis of Atomically Precise Graphene-Based Nanostructures: A Simulation Point of View

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On-Surface Synthesis

Part of the book series: Advances in Atom and Single Molecule Machines ((AASMM))

Abstract

We illustrate how atomistic simulations can complement experimental efforts in the bottom-up synthesis of graphene-based nanostructures on noble metal surfaces. After a brief introduction to the field, we review the state of the art of relevant computational methods. We then proceed by example through questions related to adsorption and diffusion, reactions and electronic structure, indicating both the strengths and limitations of computational approaches.

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Acknowledgments

The authors acknowledge the Swiss National Science Foundation (SNF) for funding and the Swiss Supercomputing Centre (CSCS) for computational resources.

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Authors and Affiliations

  1. Nanotech@surfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse, 129, 8600, Dübendorf, Switzerland

    L. Talirz, P. Shinde, D. Passerone & C. A. Pignedoli

  2. NCCR MARVEL, Empa, Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse, 129, 8600, Dübendorf, Switzerland

    C. A. Pignedoli

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  1. L. Talirz
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  2. P. Shinde
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  3. D. Passerone
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  4. C. A. Pignedoli
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Correspondence to C. A. Pignedoli .

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  1. CEMES-CNRS, Toulouse, France

    André Gourdon

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Talirz, L., Shinde, P., Passerone, D., Pignedoli, C.A. (2016). Synthesis of Atomically Precise Graphene-Based Nanostructures: A Simulation Point of View. In: Gourdon, A. (eds) On-Surface Synthesis. Advances in Atom and Single Molecule Machines. Springer, Cham. https://doi.org/10.1007/978-3-319-26600-8_12

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