We offer two PhD projects within the INPhINIT, ”la Caixa” Doctoral Fellowship Programme devoted to attracting international Early-Stage Researchers to the top Spanish research centres in the areas of Bio and Health Sciences, Physics, Technology, Engineering and Mathematics. ICMAB-CSIC is one of the “Severo Ochoa” centers selected and has published PhD positions in this year’s call under this programme to perform challenging and stimulating PhD projects.  

• On-surface synthesis of functional 2D molecular layers

Conjugated organic molecules offer a myriad of potential applications thank to their large range of tunable properties for nonlinear optics, light harvesting, energy conversion, sensing, charge transport… etc. The bottom-up construction of covalently bound molecular architectures with a well-defined two-dimensional (2D) arrangement is crucial to design robust novel materials for sensing and molecular electronics applications. Because polymers cannot be sublimed, preparing suitable 2D organic layers remains a challenge. During the past years, on-surface synthesis has gained increasing research attention as a versatile bottom-up strategy to obtain new designed architectures by covalent bonding between molecular building blocks deposited on a surface [1].

We propose a double approach based on two innovative techniques to build and study organic systems of interest for sensing and molecular electronics: deposition of molecular precursors from liquid in UHV conditions and on-surface induced chemistry to obtain hierarchical growth following sequential thermal activation. This work focuses on the experimental design and study of the electronic and structural properties of molecular architectures formed at metal surfaces by assembly and covalent bonding of building blocks. Heterogeneous networks consisting of two types of two types of building blocks will be also explored. The synthesis of the two dimensional structures will be followed by characterization using sensitive surface science techniques.

The student will benefit from the expertise and friendly enviroment of the Group of Physical Chemistry of Surfaces and Interfaces at the Institute of Materials Science of Barcelona (ICMAB-CSIC). The research fellow will benefit of a collaborative and friendly atmosphere with physicists and chemists of the Institute of Materials Science of Barcelona. He/she will be trained in standard surface sensitive techniques, advanced scanning probe microscopy methods (STM, nc-AFM) in UHV, photoelectron spectroscopy and advanced measurements in synchrotron radiation facilities. The tasks in the project include: Preparation of molecular solutions using designed precursors exhibiting the precise substituents designed/synthesized by a chemist in the group, deposition of the molecular solutions on a clean surface at room temperature using a novel atomic layer injection system in UHV conditions, processing by thermal activation polymerization of the building blocks to induce supramolecular growth by covalent bonding and characterization of the molecular-scale structure and chemical and electronic properties by surface science techniques.

[1] On-Surface Synthesis of Carbon Nanostructures, Q. Sun et al., Adv. Mater. 2018, 30, 1705630

Contact: Esther Barrena (ebarrena@icmab.es), Carmen Ocal (cocal@icmab.es)

• Theoretical modeling of surface mediated fabrication of low-dimensional molecular architectures

The continuous increase in computational power has fueled the development of methodologies that allow the simulation of materials with atomistic resolution from fundamental physics. We use them at ICMAB as a kind of “theoretical microscope” to understand all sorts of properties of organic and inorganic materials from an atomistic perspective, looking at the organization and motion of atoms and molecules. Using advanced methodologies such as ab initio molecular dynamics or reactive force fields molecular dynamics we can now even follow chemical reactions taking place over specific substrates.

We propose to use these cutting-edge simulation methodologies in a combined theoretical-experimental research work to design new low-dimensional molecular architectures by polymerization over inorganic substrates. The well-defined bottom-up creation of such polymeric systems out of small individual units (oligomers) has attracted enormous interest in fields such as sensing and molecular electronics. In particular, recently a field denominated as “on-surface synthesis” has emerged as the most innovative experimental strategy capable of overcoming challenges encountered in traditional solution-based chemistry. 

The motivation for the project is the current difficulties in preparing the desired tailored hierarchical structures in solution and the fact neither the polymers not many relevant oligomers can be sublimated. To overcome these difficulties, we propose to follow a novel approach in which selected inorganic surfaces are employed for confining polymerization, exploiting surface reactivity and intermolecular interactions. The use of computational methods, combined with structural and chemical information at submolecular level provided by experimental scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) data, will be employed. The final goal is the rational design of the appropriate hierarchical growth for the desired molecular structures.

An early-Stage Researcher (ESR) will be recruited during 36 months to work in a collaborative project between theorists and experimentalists. The ESR will investigate from an atomistic point of view the fabrication of novel low-dimensional architectures obtained by on-surface reaction. The ESR will be trained in Molecular Dynamics atomistic simulations with reactive force fields.

Contact: Jordi Faraudo (jfaraudo@icmab.es), Carmen Ocal (cocal@icmab.es)

Click here for submission details and important dates depending on the modality:

• Doctorate INPhINIT Incoming: Candidates must have resided or carried out their main activity in Spain for less than 12 months in the last 3 years.
• Doctorate INPhINIT Retaining: Candidates must have resided or carried out their main activity in Spain more than 12 months in the last 3 years.

Once you have chosen the project, and are sure to fulfill all the eligibility criteria, to create your personal account and fill in the on-line “la Caixa” application form to apply for the fellowship.

INPhINIT relies on the European Commission’s support through the Horizon 2020 Marie Skłodowska-Curie Actions – COFUND programme to recruit a larger number of researchers and achieve a broader impact, as well as to further pursue the highest standards for research training.