Theoretical investigation of carbon nanostructures

Theoretical investigation of carbon nanostructures

The aim of our work is to theoretically study the kind of novel carbon nanostructures (fullerenes, nanotubes, graphene) that are not only interesting from the point of view of fundamental research, but also due to their high application potential, ranging from molecular electronics and quantum computing to materials science and medicine. Miniaturization of electronics nears the nanometer scale, and further advancement is unimaginable without the utilization of novel materials. Graphene as well as carbon nanotubes will undoubtedly play a key role in this process due to their unique electronic and mechanical properties. Investigations of the electronic and vibrational properties are in the center of our studies.

Project leader(s): Kürti Jenő; Koltai János

Participant(s): Kukucska Gergő; Tajkov Zoltán; Somaye Eskandari


  • Kuzmany H, Shi L, Kurti J, Koltai J, Chuvilin A, Saito T, Pichler T: The growth of new extended carbon nanophases from ferrocene inside single-walled carbon nanotubes, PHYSICA STATUS SOLIDI - RAPID RESEARCH LETTERS 11:(8) Paper 1700158. (2017) DOI .
  • László I, Gyimesi B, Koltai J, Kürti J: Molecular Dynamics Simulation of Carbon Structures Inside Small Diameter Carbon Nanotubes, PHYSICA STATUS SOLIDI B-BASIC RESEARCH 254:(11) Paper 1700206. 5 p. (2017) DOI .
  • Nagy Péter, Koltai János, Surján Péter, Kürti Jenő, Szabados Ágnes: Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes, JOURNAL OF PHYSICAL CHEMISTRY A 120: pp. 5527-5538. (2016) DOI .
  • V. Zólyomi, J. Kürti: Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization, Phys. Rev. B 92, 035150 – Published 28 July 2015 DOI .