23 September

Electronic and Magnetic Properties of Low-Dimensional Carbon-based Polymers

Friday 23 September 2022, 12:00pm

ICN2 Seminar Room, Campus UAB

By Prof. Alain Rochefort , Engineering Physics Department, Polytechnique Montréal, (Canada)

Hosted by Prof. Stephan Roche, Theoretical and Computational Nanoscience Group Leader at ICN2. 

Abstract: Magnetic carbon-based triangulene (CTN) nanostructures have been recently synthetized on the Au(111) surface, on which the high spin state of the freestanding specie is weakly screened by the metal surface [1-2]. In addition, metallicity in graphene nanoribbons (GNR) can be created and controlled through a judicious molecular design of the building blocks used in a surface reaction on Au(111) [3]. Based on first-principles density functional theory (DFT), we propose different routes to tune the electronic and magnetic properties of low-dimensional (1D, 2D) carbon-based polymers by introducing controlled structural defects and by incorporating lightweight elements like boron or nitrogen [4-5]. We will demonstrate that the overall properties of freestanding systems persist, and hence, remain weakly perturbed by the presence of a metal surface on which the organic polymer is assembled. In brief, this presentation will focus on different aspects to uncover collective magnetism and to produce diverse electronic behaviors in metal-free nanosystems.


[1] S. Mishra, D. Beyer, K. Eimre, R. Ortiz, J. Fernández-Rossier, R. Berger, O. Gröning, C.A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux, Angew. Chem. Int. Ed., 59, (2020) 12041-12047.

[2] J. Hieulle, S. Castro, N. Friedrich, A. Vegliante, F. R. Lara, S. Sanz, D. Rey, M. Corso, T. Frederiksen, J. I. Pascual, D. Peña, Angew. Chem. Int. Ed., 60 (2021) 25224–25229.

[3] D. J. Rizzo, G. Veber, J. Jiang, R. McCurdy, T. Cao, C. Bronner, T. Chen, S. G. Louie, F. R. Fischer, and M. F. Crommie, Science 369, 1597 (2020).

[4] a) N. Pavliček, A. Mistry, Z. Majzik, N. Moll, G. Meyer, D. J. Fox, L. Gross, Nature Nanotechnology, 12 (2017) 308–311. b) M. E. Sandoval-Salinas, A. Carreras, D. Casanova, Phys.Chem.Chem.Phys. 21 (2019) 9069–9076.

[5] K.N. Anindya, A. Rochefort, Carbon Trends, 7 (2022) 100170

Bio: Professor Alain Rochefort obtained a MSc in Quantum Chemistry from Université de Montréal, and a PhD in Heterogeous Catalysis from Institut Français du Pétrole and Université Pierre et Marie Curie (Paris VI). He is a recognized expert in electronic structure calculations of low-dimensional materials (0D, 1D, 2D), in STM imaging and in surface processes on metal and semiconducting surfaces. He made pioneered work on the electronic and transport properties in carbon nanostructures and, he is very active in describing molecular interactions of molecular assemblies including 2D organic polymers. His expertise covers theoretical and experimental knowledge related to surface science, heterogeneous catalysis, materials characterization methods and high-performance computing.