Empa researcher calculates quantum effects of carbon molecules

(CONNECT) Goncalo Catarina, a researcher at the Swiss Federal Laboratories for Materials Science and Technology (Empa) in Dübendorf, is working on a computer model to better understand two-dimensional nanographene. All previous models of the novel quantum material have reached their limits, according to a statement from Empa. For this project, the scientist was awarded the Empa Young Scientist Fellowship, a grant for exceptionally talented young researchers.

Nanographene molecules are a two-dimensional structure of carbon molecules with a hexagonal arrangement, i.e. six carbon atoms each form a ring. This honeycomb structure, which is made of pure carbon and arranged regularly and flat next to each other, has very special properties. Their special behavior can no longer be described using classical physics; the molecules exhibit so-called quantum mechanical phenomena. They could be used in future electronic components such as sensors, communication technologies or components for quantum computers.

"Standard models, which can be used to calculate most materials, do not work for such quantum materials," Goncalo Catarina is quoted as saying in the press release. Due to the fundamentally different properties of nanographene, conventional calculation methods cannot be used here. The aim of his work is to develop models that apply specifically to nanographenes. He wants to use ab initio invoices for this purpose. This method calculates molecular properties directly from the Schrödinger equation and thus dispenses with empirical approaches. "A functioning theoretical model that can also make predictions could pave the way for concrete applications for nanographenes," Catarina adds to his project

The project is called CarboQuant and is being carried out with the support of the Werner Siemens Foundation and the Swiss National Science Foundation (SNSF). ce/eb