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Between Scylla and Charybdis (by Density Functional Theory): fundamental challenges, opportunities and advances in functional interfaces

Friday, June 01, 2018 - 12:00
Donostia International Physics Center
Gilberto Teobaldi
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Between Scylla and Charybdis (by Density Functional Theory): challenges, opportunities and advances in functional interfaces

Dr Gilberto Teobaldi
Stephenson Institute for Renewable Energy and Department of Chemistry
The University of Liverpool, UK
Email: g.teobaldi@liv.ac.uk

Electronic re-hybridization (ER) at the interface between metals and molecular materials, and the ensuing emergence of properties different from the interface-constituents, has long attracted scientific and technological interest. Understanding interfacial ER holds the key to control interfacial properties and promote rational advances in devices whose (mal)functioning rests on contacting molecular substrates to a metallic current collector. Control of metal-molecule ER holds great potential also for the creation of new sustainable materials by interfacing old and readily available substrates, not necessarily in a layered architecture. The buried nature of such interfaces inevitably presents challenges to their atomic (time) resolved experimental characterization, making Density Functional Theory (DFT) a valuable source of atomistic insights, albeit with some accuracy-viability
compromises. DFT simulations can be also used to imaginatively (and inexpensively) explore materials and strategies to tailor interfacial ER and emergent properties for a given application. Along this line, here I will illustrate recent results, insights and, where available experimental validation, about the potential of interfacial ER for applications as diverse as enhancement of magnetism in transition-metals [1-3] and stabilization of alkali-metal anodes for high energy-density batteries [4].

[1] F Al Ma’Mari et al., Beating the Stoner criterion using molecular interfaces, Nature 524, 69 (2015)
[2] F. Al Ma’Mari et al., Emergent magnetism at transition-metal–nanocarbon interfaces, PNAS 114, 5583 (2017)
[3] L. Martin-Olivera et al., Role of Metal Lattice Expansion and Molecular pi-Conjugation for the Magnetic Hardening at Cu-Organics Interfaces, J. Phys. Chem C 121, 23777 (2017)
[4] S. Koch et al., Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes, J. Power Sources 296, 150 (2015)

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