Variational Modeling of Carbon Nanostructures


Within this project, we make a multidisciplinary effort towards a comprehensive understanding of carbon nanostructures, both in their ideal crystalline form and in the presence of defects. To achieve this, we combine variational modelling with state-of-the-art electron microscopy and computational physics. The project is a collaboration between the Faculty of Physics and Faculty of Mathematics at the University of Vienna.

Funder: Wiener Wissenschafts-, Forschungs- und Technologiefonds (WWTF)

Project identifier: MA14-009

Principal investigators: U. Stefanelli (Faculty of Mathematics) & J. Kotakoski (Faculty of Physics)

Project website: Hosted at the Faculty of Mathematics


  • R. Mirzayev, K. Mustonen, M.R.A. Monazam, A. Mittelberger, T.J. Pennycook, C. Mangler, T. Susi, J. Kotakoski and Jannik C. Meyer: Buckyball Sandwiches, Sci. Adv. | 3:e1700176 | 2017 | DOI: 10.1126/sciadv.1700176
  • B.C. Bayer, S. Caneva, T.J. Pennycook, J. Kotakoski, C. Mangler, S. Hofmann and J.C. Meyer: Introducing Overlapping Grain Boundaries in Chemical Vapor Deposited Hexagonal Boron Nitride Monolayer Films, ACS Nano | 11:4521-4527 | 2017 | DOI: 10.1021/acsnano.6b08315
  • T. Susi, Viera Skakalova, Andreas Mittelberger, Peter Kotrusz, Martin Hulman, Timothy J. Pennycook, Clemens Mangler, Jani Kotakoski and Jannik C. Meyer: Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide, Sci. Rep. | 7:4399 | 2017 | DOI: 10.1038/s41598-017-04683-9
  • H. Vázquez, E. H. Åhlgren, O. Ochedowski, A. A. Leino, R. Mirzayev, R. Kozubek, H. Lebius, M. Karlušic, M. Jakšic, A. V. Krasheninnikov, J. Kotakoski, M. Schleberger, K. Nordlund and F. Djurabekova: Creating nanoporous graphene with swift heavy ions, Carbon | 114:511-518 | 2017 | DOI: 10.1016/j.carbon.2016.12.015
  • K. Elibol, T. Susi, M. O’Brien, B.C. Bayer, T.J. Pennycook, N. McEvoy, G.S. Duesberg, J.C. Meyer and J. Kotakoski: Grain boundary-mediated nanopores in molybdenum disulfide grown by chemical vapor deposition, Nanoscale | 9:1591-1598 | 2017 | DOI: 10.1039/C6NR08958E
  • G. Argentero, A. Mittelberger, M.R.A. Monazam, Y. Cao, T.J. Pennycook, C. Mangler, C. Kramberger-Kaplan, J. Kotakoski, A.K. Geim and J.C. Meyer: Unraveling the 3D atomic structure of a suspended graphene/hBN van der Waals heterostructure, Nano Lett. | 17:1409-1416 | 2017 | DOI: 10.1021/acs.nanolett.6b04360
  • T. Susi, T.P. Hardcastle, H. Hofsäss, A. Mittelberger, T.J. Pennycook, C. Mangler, R. Drummond-Brydson, A.J. Scott, J.C. Meyer and J. Kotakoski: Single-atom spectroscopy of phosphorus dopants implanted into graphene, 2D Mater. | 4:021013 | 2017 | DOI: 10.1088/2053-1583/aa5e78
  • T. Susi, J.C. Meyer and Jani Kotakoski: Manipulating low-dimensional materials down to the level of single atoms with electron irradiation, Ultramicroscopy | 180:163-172 | 2017 | DOI: 10.1016/j.ultramic.2017.03.005
  • L. Madauß, O. Ochedowski, H. Lebius, B. Ban-d'Etat, C. Naylor, A. Johnson, J. Kotakoski and M. Schleberger: Defect engineering of single- and few-layer MoS2 by swift heavy ion irradiation | 2D Materials | 4:015034 | 2017 | DOI: 10.1088/2053-1583/4/1/015034.
  • T. Susi, C. Hofer, G. Argentero, G.T. Leuthner, T.J. Pennycook, C. Mangler, J.C. Meyer and J. Kotakoski: Isotope analysis in the transmission electron microscope | Nat. Commun. | 7:13040 | 2016 | DOI: 10.1038/ncomms13040.
  • C. Yim, K. Lee, N. McEvoy, M. O'Brien, S. Riazimehr, N.C. Berner, C.P. Cullen, J. Kotakoski, J.C. Meyer, M.C. Lemme and G.S. Duesberg: High-performance hybrid electronic devices from layered PtSe2 films grown at low temperature | ACS Nano | 10:9550–9558 | 2016 | DOI: 10.1021/acsnano.6b04898.
  • K. Elibol, B.C. Bayer, S. Hummel, J. Kotakoski, G. Argentero and J.C. Meyer: Visualizing the strain distribution in suspended two-dimensional materials under local deformation | Sci. Rep. | 6:28485 | 2016 | DOI: 10.1038/srep28485.
  • D. Emmrich, A. Beyer, A. Nadzeyka, S. Bauerdick, J.C. Meyer, J. Kotakoski and A. Gölzhäuser: Nanopore fabrication and characterization by helium ion microscopy | Appl. Phys. Lett. | 108:163103 | 2016 | DOI: 10.1063/1.4947277.
  • E. Mainini, H. Murakawa, P. Piovano and U. Stefanelli: Carbon-nanotube geometries as optimal configurations | Submitted | 2016.
  • M. Friedrich, P. Piovano and U. Stefanelli: The geometry of $C_{60}$: a rigorous approach via Molecular Mechanics | SIAM J. Appl. Math. | 76:2009–2029 | 2016.
  • U. Stefanelli: Stable carbon configurations | Boll. Unione Mat. Ital | 9:XXX | 2016.
  • E. Davoli, P. Piovano and U. Stefanelli: Wulff shape emergence in graphene | Math. Models Methods Appl. Sci. | to appear | 2016.
  • E. Davoli, P. Piovano and U. Stefanelli: Sharp n^{3/4} law for the minimizers of the edge-isoperimetric problem in the triangular lattice | Submitted | 2015 .
  • E. Mainini, H. Murakawa, P. Piovano and U. Stefanelli: Carbon-nanotube geometries: analytical and numerical result | Discr. Cont. Dyn. Syst. Ser. S | 10:14–160 | 2017.
  • J. Kotakoski, C. Brand, Y. Lilach, O. Cheshnovsky, C. Mangler, M. Arndt and J.C. Meyer: Towards two-dimensional all-carbon heterostructures via ion beam patterning of single-layer graphene | Nano Lett. | 15:5944–5949 | 2015 | DOI: 10.1021/acs.nanolett.5b02063.