Empa Young Scientist Fellowship: Calculating quantum effects in carbon molecules

A nanographene molecule seems straightforward enough: a two-dimensional structure consisting of a handful of carbon atoms arranged in regular rings. But it is precisely this simple structure that gives nanographenes their special properties. Empa researchers from the nanotech@surfaces laboratory are eliciting quantum effects from these flat molecules, for example. One day, they could be used in advanced electronic components for sensing, communication or quantum computing. This is the goal of the CarboQuant research project, which Empa researchers are conducting with the support of the Werner Siemens Foundation and the Swiss National Science Foundation (SNSF).

The technology has great potential, but is still in its early stages of development. In order to apply quantum effects in practice, they must first be fully understood. To this end, researchers are combining systematic experiments with theoretical models and simulations. However, as simple as nanographene may seem, is not easy to model. “Standard models, which can be used to describe most materials, do not work for such quantum materials,” explains Goncalo Catarina from the nanotech@surfaces laboratory. The young researcher wants to develop better models specifically for nanographene systems. He has just been awarded the two-year Empa Young Scientist Fellowship for his research project.

Novel materials require novel methods

The weak point of conventional modeling lies in the assumptions that the model has to make. “Models are always simplified and use approximations – otherwise, we would quickly run out of computing power,” explains Catarina. Because nanographene exhibits such different physical properties from most other materials, conventional modeling approaches fail.

Catarina, who already worked on modeling graphene systems during his doctorate, wants to base his model on other mathematical methods that take into account the special characteristics of the minuscule quantum structures. The young researcher is already using his approach to explain the experimental results of his colleagues from the nanotech@surfaces laboratory. However, depending on the experiment, he has to adjust the parameters in the model in order to obtain the desired results.

Catarina aims to eliminate this uncertainty as part of the fellowship. “My goal is to develop a model framework that can be used to systematically and consistently calculate and even predict nanographene systems,” he says. The researcher refers to ab initio modeling, where the calculations are based solely on fundamental physical laws and do not rely on additional parameters. He intends to validate his model with experiments.

Goncalo Catarina is still at the very beginning of his two-year project. “A lot can go wrong,” he admits. “Quantum systems are difficult to predict.” But it is precisely this challenge that he appreciates about his field. “In the worst case, I will learn a lot and share my findings with the community,” he says. And in the best case? “A functioning theoretical model that can also make predictions could pave the way for concrete applications for nanographene.”

To the press release

Talent promotion at Empa

The Empa Young Scientist Fellowship is a funding program for exceptionally talented young scientists. Fellows receive funding to carry out an independent research project for a period of two years. Fellowships are awarded in a competitive process to select the most promising projects.

Further information

Dr. Goncalo Catarina
nanotech@surfaces
Phone +41 58 765 43 43
goncalo.catarina@empa.ch