Department of Physics, Chemistry and Biology, IFM, Linköping University, 581 83 Linköping, Sweden

 

On-surface synthesis of covalent nanostructures, through the coupling of molecular building blocks under ultra-high vacuum conditions, is a rapidly emerging field with great relevance for molecular electronics, optoelectronic devices, filtration and membranes. The approach depends on a careful selection of functionalized building blocks and surfaces, for which various of nanostructures have been formed and a plethora of new materials is envisioned.

 

The greatest challenge with this promising approach is to control the on-surface reactions, as reactions on surfaces under UHV often behave fundamentally different from their wet chemistry analogues. At the same time, to manufacture materials with tailor-made structures, and properties, we need to understand – and eventually predict – the behavior of the relevant on-surface processes.

 

In the lecture it will be demonstrated how density functional theory, together with transition state theory, can be used to gain atomic insight into reactions important for on-surface reactions. The lecture will particularly attend to two types of reactions: On-surface Ullmann coupling – probably the most commonly applied on-surface synthesis protocol – which has been used to create for example graphene nanoribbons and porous graphene. We will also examine the surface chemistry of terminal ethyls, which was recently employed to manufacture phthalocyanine tapes. 

Reference:
1. Björk - 2016 - J. Phys. Condens. Matt
2. Björk, Hanke - 2014 - Chem. Eur. J
3. Björk, Hanke, Stafström - 2013 - J. Am. Chem. Soc
4. Cirera et al. - 2016 - Nat. Commun