Dr. Daniele Passerone

Group Leader Atomistic Simulations

Daniele Passerone received his Bachelor in Physics from the University of Genoa in 1994 and 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 Parinello group, he followed Prof. Michele Parrinello as a Postdoctoral Researcher to Lugano (Switzerland). After further postdoctoral appointments in Zurich, he joined Empa in 2006. Daniele Passerone is currently leading the Atomistic Simulations Group of the nanotech@surfaces Laboratory, has initiated the local computer cluster and, after guiding the inclusion into the swiss high-performance computing (HPC) initiatives and the collaboration with CSCS, he coordinates Empa and Eawag HPC activities together with the newly formed Empa Scientific IT. He has a strong 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. By applying density functional theory in the field of heterogeneous catalysis, for example Dr. Passerone aims to explain at a fundamental level why certain materials can recognize and select a chirality in a process - a topic of significant interest in chemical and pharmaceutical research and development.

The activities of Dr. Passerone's atomistic simulation group range from atomic, electronic, and scanning tunneling microscopy modeling to the thermodynamics of growth and the structural/ electronic properties of clusters, materials, and films to the study of surface-supported nanostructures. The group continuously pursues joint investigation strategies with experimental groups (within the laboratory and Empa-internal and external) to make atomistic modeling quantitative and predictive. In close collaboration with modeler Carlo Pignedoli, who has been working at Empa for 15 years, and experimental groups led by Prof. Roman Fasel, the group focuses in particular on the design and characterization of novel graphene-related nanostructures (nanoribbons) with intriguing properties.

Recently, Dr. Passerone's group has joined and is supported by the NCCR MARVEL (National Center of Excellence for the Development of Novel Materials Using Computers). Extensive efforts are currently underway to develop tools for systematic screening of low-dimensional materials and an efficient, user-friendly, and widely accessible database of results. This "change of mind" will further close the gap between experimenters and modelers.

Within MARVEL, Dr. Passerone, in collaboration with Prof. Luisier at ETHZ and Prof. Marzari at EPFL, has extended the scope of his theoretical investigations to describe the properties of nanotransistors based on graphene nanostructures developed at Empa in the sections led by Prof. Fasel and Prof. Calame, including electronic shielding and correlation in the derivation of transport properties in realistic systems.

Daniele Passerone is member of the Board of the Swiss Association of Computational Chemists and has published more than 100 papers in international journals (H index=30).

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.