Dr. Daniele Passerone

Group Leader Atomistic Simulations

Daniele Passerone received his Ph.D. in Condensed Matter Theory from the International School for Advanced Studies in Trieste (Italy) in 1998. After a Humboldt Fellowship in Stuttgart (Germany) in the group of Michele Parrinello, he followed Prof. Parrinello as Postdoctoral Researcher to Lugano (Switzerland). After further postdoctoral appointments in Zurich he joined Empa in 2006. He is currently leading the Atomistic Simulations Group of the nanotech@surfaces Laboratory, has initiated the local computer cluster and coordinates Empa and Eawag high performance computing resources. He has a background in surface science and classical molecular dynamics applied to phase transitions in crystals and rare events,as well as electronic structure calculations applied to surface chemical reactions.
The activities of Dr. Passerone's atomistic simulation group range from the modelling of atomic, electronic, and scanning tunneling microscopy, through the thermodynamics of growth and structural/electronic properties of clusters, materials and films, up to the investigation of surface-supported nanostructures. The group steadily pursues joint investigation strategies with experimental groups (within the laboratory, as well as Empa internally and externally) in order to make atomistic modelling quantitative and predictive.
Recently, Dr. Passerone’s group has been involved in, and supported by, the NCCR MARVEL (national competence center for development of novel materials with the computer) and a sizeable effort is presently devoted to the development of tools for systematic screening of low-dimensional materials and efficient, user-friendly and widely available databasing of the results, a “change of mind” that will further close the gap between experimentalists and modelers.
Daniele Passerone is member of the Board of the Swiss Association of Computational Chemists and has published more than 80 papers in international journals.

Fields of interest

Theoretical and computational surface science; Quantum chemistry applied to chemical reactions; Nanostructured materials; modeling of complex thin films; Materials and nanomaterials (growth, thermodynamics and electronic properties); Bulk defects; Surface catalysis; Chiral chemistry

Selected publications

S. Arcidiacono, J.H. Walther, D. Poulikakos, D. Passerone, and P. Koumoutsakos, Solidification of gold nanoparticles in carbon nanotubes. Phys. Rev. Lett. 94, 105502 (2005) DOI:10.1103/PhysRevLett.94.105502

M. Bieri, M.-T. Nguyen, O. Groening, J. Cai, M. Treier, K. Ait-Mansour, P. Ruffieux, C.A. Pignedoli, D. Passerone, M. Kastler, et al., Two-Dimensional Polymer Formation on Surfaces: Insight into the Roles of Precursor Mobility and Reactivity, J. Am. Chem. Soc. 132, 16669–16676 (2010) DOI:10.1021/ja107947z

S. Blankenburg, M. Bieri, R. Fasel, K. Muellen, C.A. Pignedoli, and D. Passerone, Porous Graphene as an Atmospheric Nanofilter, Small 6, 2266–2271 (2010) DOI:10.1002/smll.201001126

S. Blankenburg, J. Cai, P. Ruffieux, R. Jaafar, D. Passerone, X. Feng, K. Muellen, R. Fasel, and C.A. Pignedoli, Intraribbon Heterojunction Formation in Ultranarrow Graphene Nanoribbons, ACS Nano 6, 2020–2025 (2012) DOI:10.1021/nn203129a

S. Kawai, A. Benassi, E. Gnecco, H. Soede, R. Pawlak, X. Feng, K. Muellen, D. Passerone, C.A. Pignedoli, P. Ruffieux, et al., Superlubricity of graphene nanoribbons on gold surfaces, Science 351, 957–961(2016) DOI:10.1126/science.aad3569

C. Laforge, D. Passerone, A.B. Harris, P. Lambin, and E. Tosatti, Two-stage rotational disordering of a molecular crystal surface: C-60, Phys. Rev. Lett. 87, 085503 (2001) DOI:10.1103/PhysRevLett.87.085503

M. Parschau, D. Passerone, K.-H. Rieder, H.J. Hug, and K.-H. Ernst, Switching the Chirality of Single Adsorbate Complexes, Angew. Chem.-Int. Edit. 48, 4065–4068 (2009) DOI:10.1002/anie.200805740

D. Passerone, M. Ceccarelli, and M. Parrinello, A concerted variational strategy for investigating rare events, J. Chem. Phys. 118, 2025–2032 (2003) DOI:10.1063/1.1533783

W. Xiao, D. Passerone, P. Ruffieux, K. Ait-Mansour, O. Groening, E. Tosatti, J.S. Siegel, and R. Fasel, C-60/corannulene on Cu(110): A surface-supported bistable buckybowl-buckyball host-guest system, J. Am. Chem. Soc. 130, 4767–4771 (2008) DOI:10.1021/ja077816l

For a complete list of publications since 2006, please click here.