Irradiation driven nanofabrication: computational modelling versus experiment

Deliverables

Results of IDMD and kMC simulations of FEBID processes with fully validated sets of parameters

Refining the parameters of the IDMD and kMC models using the feedback from the validation studies in T2.1-2.4. Benchmarking of the atomistic level IDMD and kMC simulations of the FEBID processes with fully validated sets of parameters, accounting for thermal effects, charge transfer effects, and for irradiation effects due to SEs and BSEs. Demonstration of the capacities of the developed tools to the EU research community and broad industrial communities in the field of irradiation-induced nanofabrication

Mid-term meeting

Midterm meeting will be organized for evaluation of the project progress

Validation of the parameters for modelling temperature and charge transfer effects, fluxes of secondary and backscattered electrons

Validation of IDMD simulations of the growth of Au, Ag, Pt, W, Fe, Cu, Co nanostructures in FEBID experiments. This will include analysis of fragmentation of adsorbates upon electron irradiation and identification of potentially volatile and non-volatile fragments during the replenishment stages to predict composition in FEBID material and properties when using a specific precursor. Validated data sets to be uploaded into the database

First year progress report

Project progress report

Third year progress report

Progress report

"The ""IDMD/FEBID"" node of the RADAM/MBN RC database"

Collection and advertisement of RADON database with the validated data on the FEBID, IDMD and kMC modelling, simulated nanosystems characterisation, simulation parameters and all related data, as well as corresponding experimental data

Publications

Topical issue “Dynamics of systems on the nanoscale (2021)” (Editorial)

Author(s): A.V. Verkhovtsev, V. Guidi, N.J. Mason, A.V. Solov’yov
Published in: Eur. Phys. J. D, Issue 77, 2023, Page(s) 83, ISSN 1434-6060
Publisher: Springer
DOI: 10.1140/epjd/s10053-023-00660-2

Stochastic dynamics simulation of the focused electron beam induced deposition process

Author(s): I.A. Solov’yov, A. Prosvetov, G. Sushko, A.V. Solov’yov
Published in: 2025
Publisher: Cornell University

Topological and Fractal Analysis of Nanostructured Metal–Dielectric Films

Author(s): Ivan Bolesta, Oleksii Kushnir, Ivan Karbovnyk, Halyna Klym, Marina Konuhova, Anatoli I. Popov
Published in: Applied Sciences, Issue 15, 2025, Page(s) 3250, ISSN 2076-3417
Publisher: MDPI AG
DOI: 10.3390/app15063250

Atomistic simulation of the FEBID-driven growth of iron-based nanostructures

Author(s): Prosvetov, Alexey; Verkhovtsev, Alexey V.; Sushko, Gennady; Solov'yov, Andrey V.
Published in: Phys. Chem. Chem. Phys., Issue 24, 2022, Page(s) 10807, ISSN 1463-9084
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cp00809b

Predicting dipole orientations in spontelectric methyl formate

Author(s): C. Kexel and A.V. Solov’yov
Published in: EPJD, Issue 75, 2021, Page(s) 89, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/s10053-021-00098-4

Advances in multiscale modeling for novel and emerging technologies

Author(s): A.V. Verkhovtsev, I.A. Solov’yov, A.V. Solov’yov
Published in: EPJD, Issue 75, 2021, Page(s) 209, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/s10053-021-00213-5

Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies

Author(s): Veera Krasnenko, Alexander Platonenko, Aleksandr Liivand, Leonid L. Rusevich, Yuri A. Mastrikov, Guntars Zvejnieks, Maksim Sokolov, Eugene A. Kotomin
Published in: Materials, Issue 16, 2025, Page(s) 6207, ISSN 1996-1944
Publisher: MDPI Open Access Publishing
DOI: 10.3390/ma16186207

Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide

Author(s): Fortouna, Yannick; de Vera, Pablo; Verkhovtsev, Alexey; Solov'yov, Andrey V.
Published in: Theor. Chem. Acc., Issue 140, 2021, Page(s) 84, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1007/s00214-021-02780-7

Mechanisms of radiation-induced structural transformations in deposited gold clusters

Author(s): A.V. Verkhovtsev, Yu. Erofeev, and A.V. Solov'yov
Published in: Physical Review B, Issue 108, 2023, Page(s) 115423, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1103/physrevb.108.115423

Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment

Author(s): Andrey V. Solov’yov, Alexey V. Verkhovtsev, Nigel J. Mason, Richard A. Amos, Ilko Bald, Gérard Baldacchino, Brendan Dromey, Martin Falk, Juraj Fedor, Luca Gerhards, Michael Hausmann, Georg Hildenbrand, Miloš Hrabovský, Stanislav Kadlec, Jaroslav Kočišek, Franck Lépine, Siyi Ming, Andrew Nisbet, Kate Ricketts, Leo Sala, Thomas Schlathölter, Andrew E. H. Wheatley, Ilia A. Solov’yov
Published in: Chemical Reviews, Issue 124, 2024, Page(s) 8014-8129, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.3c00902

Advanced Synthesis and Characterization of CdO/CdS/ZnO Heterostructures for Solar Energy Applications

Author(s): Yana Suchikova, Sergii Kovachov, Ihor Bohdanov, Zhakyp T. Karipbayev, Yaroslav Zhydachevskyy, Anastasiia Lysak, Vladimir Pankratov, Anatoli I. Popov
Published in: Materials, Issue 17, 2025, Page(s) 1566, ISSN 1996-1944
Publisher: MDPI Open Access Publishing
DOI: 10.3390/ma17071566

Simulation of a Single-Electron Device Based on Endohedral Fullerene (KI)@C180

Author(s): Assel Istlyaup, Ainur Duisenova, Lyudmila Myasnikova, Daulet Sergeyev, Anatoli I. Popov
Published in: Inorganics, Issue 11, 2023, Page(s) 55, ISSN 2304-6740
Publisher: MDPI AG
DOI: 10.3390/inorganics11020055

Atomistic modeling of thermal effects in focused electron beam induced deposition of Me$_2$Au(tfac)

Author(s): Alexey Prosvetov; Alexey V. Verkhovtsev; Gennady Sushko; Andrey V. Solov’yov
Published in: EPJD, Issue 77, 2023, Page(s) 15, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/s10053-023-00598-5

Soft landing of metal clusters on graphite: a molecular dynamics study

Author(s): Alexey V. Verkhovtsev; Yury Erofeev; Andrey V. Solov’yov
Published in: EPJD, Issue 74, 2020, Page(s) 205, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/e2020-10258-5

Neuromorphic nanocluster networks: Critical role of the substrate in nano-link formation

Author(s): W. Wu, A.V. Verkhovtsev, T. Pavloudis, A.V. Solov’yov, R.E. Palmer
Published in: Nano Research, Issue 16, 2023, Page(s) 10500-10506, ISSN 1998-0124
Publisher: Tsinghua Univ Press
DOI: 10.1007/s12274-023-5744-5

Atomistic modelling and structural characterisation of coated gold nanoparticles for biomedical applications

Author(s): M.D. Dickers, A.V. Verkhovtsev, N.J. Mason, A.V. Solov’yov
Published in: Eur. Phys. J. D, Issue 77, 2023, Page(s) 141, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/s10053-023-00726-1

A systematic IR and VUV spectroscopic investigation of ion, electron, and thermally processed ethanolamine ice

Author(s): Jin Zhang, Alejandra Traspas Muiña, Duncan V Mifsud, Zuzana Kaňuchová, Klaudia Cielinska, Péter Herczku, K K Rahul, Sándor T S Kovács, Richárd Rácz, Julia C Santos, Alfred T Hopkinson, Luca Craciunescu, Nykola C Jones, Søren V Hoffmann, Sándor Biri, István Vajda, István Rajta, Anita Dawes, Bhalamurugan Sivaraman, Zoltán Juhász, Béla Sulik, Harold Linnartz, Liv Hornekær, Felipe Fant
Published in: Monthly Notices of the Royal Astronomical Society, Issue 533, 2024, Page(s) 826-840, ISSN 0035-8711
Publisher: Blackwell Publishing Inc.
DOI: 10.1093/mnras/stae1860

A refined atomistic model of functionalized self-assembled monolayers on gold: Assessment of force field parameters

Author(s): Cauê P. Souza, Alexey V. Verkhovtsev, Nigel J. Mason, Andrey V. Solov’yov, Felipe Fantuzzi
Published in: The Journal of Chemical Physics, Issue 163, 2025, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0274290

Molecular dynamics characterisation of radiosensitising coated gold nanoparticles in aqueous environm

Author(s): Alexey V. Verkhovtsev, Adam Nichols, Nigel J. Mason, Andrey V. Solov'yov
Published in: J. Phys. Chem. A, Issue 126, 2022, Page(s) 2170, ISSN 1520-5215
Publisher: ACS
DOI: 10.1021/acs.jpca.2c00489

Release of Neutrals in Electron-Induced Ligand Separation from MeCpPtMe<sub>3</sub>: Theory Meets Experiment

Author(s): Hlib Lyshchuk, Alexey V. Verkhovtsev, Jaroslav Kočišek, Juraj Fedor, Andrey V. Solov’yov
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, Page(s) 2016-2023, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c08259

Electron beam-based direct writing of nanostructures using a palladium β-ketoesterate complex

Author(s): Chinmai Sai Jureddy, Krzysztof Maćkosz, Aleksandra Butrymowicz-Kubiak, Iwona B Szymańska, Patrik Hoffmann, Ivo Utke
Published in: Beilstein Journal of Nanotechnology, Issue 16, 2025, Page(s) 530-539, ISSN 2190-4286
Publisher: Beilstein-Institut Zur Forderung der Chemischen Wissenschaften
DOI: 10.3762/bjnano.16.41

Decay of iron pentacarbonyl clusters upon interaction with heavy ions

Author(s): Leo Sala, Hlib Lyshchuk, Pamir Nag, Patrick Rousseau, Sylvain Maclot, Alicja Domaracka, Jaroslav Kočišek
Published in: Physica Scripta, Issue 100, 2025, Page(s) 025402, ISSN 0031-8949
Publisher: Royal Swedish Academy of Sciences
DOI: 10.1088/1402-4896/ada205

Atomistic modelling of electron beam induced structural transformations in deposited metal clusters

Author(s): Ioannis Bounas, Alexey V. Verkhovtsev, Theodoros Pavloudis, Gennady B. Sushko, Joseph Kioseoglou, Richard E. Palmer, Andrey V. Solov'yov
Published in: Nanoscale, Issue 17, 2025, Page(s) 5895-5906, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4nr04448g

Molecular dynamics simulation of nanofilament breakage in neuromorphic nanoparticle networks

Author(s): W. Wu, T. Pavloudis, A.V. Verkhovtsev, A.V. Solov’yov, R.E. Palmer
Published in: Nanotechnology, Issue 33, 2022, Page(s) 275602, ISSN 1361-6528
Publisher: IOP Publishing
DOI: 10.1088/1361-6528/ac5e6d

Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles

Author(s): Alexander Platonenko, Sergei Piskunov, Thomas C.-K. Yang, Jurga Juodkazyte, Inta Isakoviča, Anatoli I. Popov, Diana Junisbekova, Zein Baimukhanov, Alma Dauletbekova
Published in: Materials, Issue 17, 2025, Page(s) 2193, ISSN 1996-1944
Publisher: MDPI Open Access Publishing
DOI: 10.3390/ma17102193

Irradiation-driven molecular dynamics: a review.

Author(s): A.V. Verkhovtsev, I.A. Solov’yov, A.V. Solov’yov
Published in: EPJD, Issue 75, 2021, Page(s) 213, ISSN 1434-6060
Publisher: Springer Verlag
DOI: 10.1140/epjd/s10053-021-00223-3

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

Author(s): Hlib Lyshchuk, Atul Chaudhary, Thomas F M Luxford, Miloš Ranković, Jaroslav Kočišek, Juraj Fedor, Lisa McElwee-White, Pamir Nag
Published in: Beilstein Journal of Nanotechnology, Issue 15, 2024, Page(s) 797-807, ISSN 2190-4286
Publisher: Beilstein-Institut Zur Forderung der Chemischen Wissenschaften
DOI: 10.3762/bjnano.15.66

Role of the Molecular Environment in Quenching the Irradiation-Driven Fragmentation of Fe(CO)<sub>5</sub>: A Reactive Molecular Dynamics Study

Author(s): Benjamin Andreides; Alexey V. Verkhovtsev; Juraj Fedor; Andrey V. Solov’yov
Published in: J. Phys. Chem. A, Issue 127, 2023, Page(s) 3757, ISSN 1520-5215
Publisher: ACS
DOI: 10.1021/acs.jpca.2c08756

Irradiation-driven molecular dynamics simulation of the FEBIDprocess for Pt(PF3)4

Author(s): Alexey Prosvetov, Alexey V. Verkhovtsev, Gennady Sushko and Andrey V. Solov’yov
Published in: Beilstein J. Nanotechnol., Issue 12, 2021, Page(s) 1151, ISSN 2190-4286
Publisher: Beilstein-Institut Zur Forderung der Chemischen Wissenschaften
DOI: 10.3762/bjnano.12.86

Computational strategies for modelling excited states in organometallic chemistry

Author(s): Cauê P. Souza, Felipe Fantuzzi
Published in: Organometallic Chemistry, 2025, Page(s) 271-316
Publisher: Royal Society of Chemistry
DOI: 10.1039/9781837676200-00271

Deliverables

Publications

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