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Computational Modeling of Materials


The research group of computational materials science investigates industrially interesting materials using computational modeling. We use several ab initio calculation packages based on density functional theory (DFT) and a few different Low-energy electron diffraction (LEED) programs.

DFT enables us to investigate atomic and electronic structures of the systems studied, using quantum mechanics without experimental data. The goal is to understand phenomena on macroscopic level and to be able to control them by modifying the materials. This leads to better, more efficient and environmentally friendly applications by affecting the properties of materials. Currently our interest is focused for example on phenomena occuring on metal surfaces, such as oxidation of copper, catalytic reactions, and computational modeling of materials for electrical motors.

LEED is the primary technique for the determination of surface geometries, but its utility to solve nanostructured surfaces has not yet been exploited. In LEED the exact atomic configuration of a surface is determined by a trial and error process where measured I-V curves are compared to computer-calculated spectra under the assumption of a model structure. In our group we concentrate on the computational LEED and the experimental LEED data comes from our collaborators around the world. Our specific interests are in molecular films, complex metallic alloys, nanostructured films, and their interactions with simple adsorbates. A significant part of our work is devoted to extending the application of LEED to the study of complex surfaces. The combination of LEED and first principles calculations provides a solid basis for the structure determination using complementary methods that are independent of each other.

More information on our research projects can be found on following pages


Research group of computational materials science.

Name E-mail
Docent Katariina Pussi katariina.pussi at
Postdoc Matti Lahti matti.lahti at
Postgraduate student Mikko Puisto mikko.puisto at
Postgraduate student Aki Pulkkinen aki.pulkkinen at
Postgraduate student Johannes Nokelainen johannes.nokelainen at


Publications 2017

  • M. Puisto, K. Pussi, M. Alatalo, D. Hesp, V.R. Dhanak, C.A. Lucas, y. Grunder, LEED-IV and DFT study of the co-adsorption of chlorine and water on Cu(100), Surface Science 657, 51–57 (2017).
  • S. Smalley, J.A. Smerdon, V.R. Dhanak, M. Lahti and K. Pussi, Dibromobianthryl ordering and polymerization on Ag(100), The Journal of Chemical Physics 146, 184701 (2017).
  • Lindsay R. Merte, Mathias Jørgensen, Katariina Pussi, Johan Gustafson, Mikhail Shipilin, Andreas Schaefer, Chu Zhang, Jonathan Rawle, Chris Nicklin, Geoff Thornton, Robert Lindsay, Bjørk Hammer,and Edvin Lundgren, Structure of the SnO 2 (110)-(4 × 1) surface, Phys. Rev. Lett. 119, 096102 (2017).


  • Aki Pulkkinen and Katariina Pussi, Atomic oxygen adsorption on Pb(100), Accepted to EPJ B (2017).
  • J. Ledieu, E. Gaudry, K. Pussi, et al., Reconstruction of the Al13Ru4(010) approximant surface leading to anisotropic molecular adsorption, Accepted to JPCC (2017).
  • Sudipta Roy Barman, M. Maniraj, Abhishek Rai, Marian Krajčı́, Pampa Sadhukhan, Vipin Kumar Singh, Katariina Pussi, Deborah L. Schlagel, Thomas A. Lograsso, Ajay Kumar Shukla, Buckled quasicrystalline Sn layer with stanene-like ordering, Submitted to Nature Comm. (2017).
  • Mikko Puisto, Antti Puisto, Dmitry Murzin, Tapio Salmi, Matti Alatalo, Galactose adsorption on Ru(0001), Submitted to Surface Science (2015).

Publications 2016

  • M. Lahti, K.Pussi, J.A. Smerdon, K. M. young, H. R. Sharma and R. McGrath, Coverage-dependent structural phase transformations in the adsorption of pentacene on an aperiodically modulated Cu film, J. Chem. Phys. 145, 154707 (2016).

Publications 2015

  • S. Auvinen, M. Lahti, M. Alatalo, Unoccupied titanium 3d states due to subcluster formation in stoichiometric TiO2 nanoparticles, International Journal of Quantum Chemistry 115 (2015) 1175.
  • Pussi, Katariina; Caragiu, Mellita; Hanna, Kelly; Moritz, Wolfgang; Diehl, Renee, Surface relaxation of Cu(511), J. Phys.: Condens. Matter 27 (2015) 085002.
  • S. Auvinen, O. Miroshnichenko, M. Alatalo, A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles, Phys. Chem. Chem. Phys., 2015,17, 5321-5327.
  • M. Meier, J. Ledieu, M.-C. De Weerd, Ying-Tzu Huang, G. J. P. Abreu, R.D. Diehl, K. Pussi, T. Mazet, V. Fournée, and É. Gaudry, Interplay between bulk atomic clusters and surface structure in complex intermetallic compounds: the case study of the Al 5 Co 2 (001) surface, Phys. Rev. B 91, 085414 (2015).
  • Y. -T. Huang, R. D. Diehl, A. Pulkkinen and K. Pussi, Low-energy Electron Diffraction and Density Functional Theory Study of Potassium Adsorbed on Pb(100), J. Phys.: Condens. Matter 27 (2015) 345001.
  • A. Matilainen and K. Pussi, R. D. Diehl, M. Hahne and P. Gille, L.N. Serkovic Loli, G. McGuirk, M.-C. de Weerd, V. Fournée and J. Ledieu, Structure of the monoclinic Al13Fe4(010) complex metallic alloy surface determined by low-energy electron diffraction, Phys. Rev. B 92, 014109 (2015).
  • Takat B. Rawal, Sampyo Hong, Aki Pulkkinen, Matti Alatalo, and Talat S. Rahman, Adsorption, diffusion and vibration of oxygen on Ag(110), PRB 92, 035444 (2015).
  • G. M. McGuirk, J. Ledieu, E. Gaudry, M.-C. de Weerd, M. Hahne, P. Gille, D. C. A. Ivarsson, M. Armbruster, J. Ardini, G. Held, F. Maccherozzi, A. Bayer, M. Lowe, K. Pussi, R. D. Diehl, and V. Fournee, The atomic structure of low-index surfaces of the intermetallic compound InPd, The Journal Of Chemical Physics 143, 074705 (2015).

Publications 2014

  • R. Chauhan, S. Auvinen, A.S. Aditya, M. Trivedi, R. Prasad, M. Alatalo, D.P. Amelnerkar, A. Kumar, Light harvesting properties of ferrocenyl based sensitizer with sulfur rich dithiocarabamates and xanthate as anchoring group, Solar Energy 108, 560 (2014).
  • M. Lahti, A. Chaudhuri, K. Pussi, D. Hesp, I.M. McLeod, V R Dhanak, M.O. King, M. Kadodwala and D.A. MacLaren, The structural analysis of Cu(111)-Te (root3 x root3 )R30 and (2root3 x 2root3)R30 surface phases by quantitative LEED and DFT, Surface Science, 622 (2014) 35-43.
  • Heekeun Shin, A. Schwarze, and R. D. Diehl, K. Pussi, A. Colombier, É. Gaudry, J. Ledieu, G. M. McGuirk, L. N. Serkovic Loli, V. Fournée, L. L. Wang, G. Schull, The structure and dynamics of C60 molecules on Au(111), Phys. Rev. B 89, 245428 (2014).

Publications 2013

  • M. Puisto, H. Nenonen, A. Puisto, and M. Alatalo, Effect of van der Waals interactions on H2 dissociation on clean and defected Ru(0001) surface, Eur. Phys. J. B, 86, 396 (2013).
  • A. Kumar, S. Auvinen, M. Trivedi, R. Chauhan, M. Alatalo, Synthesis, characterization and light harvesting properties of nickel(II) diimine dithiolate complexes, Spectrochim. Acta Part A, 115, 106 (2013).
  • M. Alatalo, H. Pitkänen, M. Ropo, K. Kokko, and L. Vitos, Modeling of steels and steel surfaces using quantum mechanical first principles methods, Mater. Sci. Forum, 762, 445 (2013).
  • S. Auvinen, M. Alatalo, H. Haario, E. Vartiainen, J.-P. Jalava, R.-J. Lamminmäki, Refractive index functions of TiO2 nanoparticles, J. Phys. Chem. C, 117, 3503 (2013).
  • C. D. Latham, M. I. Heggie, M. Alatalo, S. Oberg, P. R. Briddon, The contribution made by lattice vacancies to the Wigner effect in radiation-damaged graphite, J. Phys.: Condens. Matter, 25, 135403 (2013).
  • H. Pitkänen , M. Alatalo , A. Puisto , M. Ropo , K.Kokko , L. Vitos, Ab initio study of the surface properties of austenitic stainless steel alloys, Surf. Sci. 609, 190 (2013).
  • K. M. Young, J. A. Smerdon, H. R. Sharma, M. Lahti, K. Pussi, and R. McGrath, Acene adsorption on a Fibonacci-modulated Cu film, Phys. Rev. B87 085407 (2013).
  • McBride, Fiona; Darling, George; Pussi, Katariina; Lucas, Chris; Gründer, Yvonne; Darlington, Michael; Brognrigg, Alexander; Hodgson, Andrew,”The Influence of Water and Hydroxyl on a Bimetallic (√3 × √3)R30° Sn/Pt Surface Alloy”, J. Phys. Chem. C 2013, 117, 4032 − 4039.
  • P. H. Chen, K. Avchachov, K. Nordlund, and K. Pussi, Molecular dynamics simulation of radiation damage in CaCd6 quasicrystal cubic approximant, J. Chem. Phys. 138, 234505 (2013).
  • Sampsa K. Hämäläinen, Mark P. Boneschanscher, Ingmar Swart, Katariina Pussi, Wolfgang Moritz, Jouko Lahtinen, Peter Liljeroth, and Jani Sainio, The structure of the graphene moiré on Ir(111) studied by dynamic low energy electron diffraction and atomic force microscopy, PHYSICAL REVIEW B 88, 201406(R) (2013).

Publications 2012

  • K. Pussi, A. Matilainen, V. R. Dhanak, A. Walsh, R.G. Egdell and K.H.L. Zhang, Surface structure of In2O3(111) (1×1) determined by low energy electron diffraction, Surface Science 606, 1-2 (2012) 1-6 .
  • J Vuorinen , K Pussi , R D Diehl , M Lindroos, Correlation of the Electron Self-Energy with Geometric Structure in Low-energy Electron Diffraction, J. Phys. Cond. Mat. 24 (2012) 015003.
  • A. Mayer, H. Salopaasi, K. Pussi and R.D. Diehl, A novel method for the extraction of I(E)-curves from LEED pattern, Computer Physics Communications, 183 (2012) 1443–1447.
  • K. Pussi and R.D. Diehl, Low-Energy Electron Diffraction, Characterization of Materials, Kaufmann, Elton N., 2. Edition - October 2012 - John Wiley & Sons
  • K. H. L. Zhang, I.M. McLeod, M. Lahti, K. Pussi, V. R. Dhanak, Evolution of electronic structure at the Bi/Ag(111) interface studied by photoemission spectroscopy, J. Phys.: Condens. Matter 24 435502 (2012).
  • Pussi, Katariina; Li, Hsin; Shin, Heekeun; Serkovic Loli, Laura; Shukla, A; Ledieu, Julian; Fournée, Vincent; Wang, Lin-Lin; Su, Stephanie; Marino, Kristin; Snyder, Michael; Diehl, Renee, Elucidating the dynamical equilibrium of C60 molecules on Ag(111), PRB (2012) 205406.

Publications 2011

  • K. H. L. Zhang, I.M. McLeod, Y. H. Lu, V. R. Dhanak, A. Matilainen, M. Lahti, K. Pussi, R. G. Egdell, X.-S. Wang, A.T.S. Wee and W. Chen, Observation of a surface alloying to de-alloying transition during growth of Bi on Ag(111), Physical Review B 83 (2011) 235418.
  • I. M. McLeod, V. R. Dhanak, M. Lahti, A. Matilainen, K. Pussi, K. H. L. Zhang, LEED I-V and DFT structure determination of the p(3×3)R30 Pb-Ag(111) surface alloy, Journal of Physics: Condensed Matter 23 (2011) 265006.
  • S. Auvinen, M. Alatalo, H. Haario, J.-P. Jalava, R.-J. Lamminmäki, Size and shape-dependence of the electronic and spectral properties in TiO2 nanoparticles. Journal of Physical Chemistry C 115 (2011) 8484–8493.
  • M. Lahti, K. Pussi, E. McLoughlin and A. A. Cafolla, The structure of Cu{100}-p(2×6)-2mg-Sn studied by DFT and LEED. Surface Science 605 (2011) 1000–1004.
  • F. McBride, G. R. Darling, K. Pussi and A. Hodgson, Tailoring the structure of water at an interface by templating the surface, PRL 106, 226101 (2011).
  • Heekeun Shin, K. Pussi, É. Gaudry, J. Ledieu, V. Fournée, S. Alarcón Villaseca, Yu. Grin, P. Gille, W. Moritz and R. D. Diehl,Structure of the orthorhombic Al13Co4(100) surface using LEED, STM and ab initio studies, Phys. Rev. B 84, 085411 (2011).

Publications 2010

  • I. M. McLeod, V. R. Dhanak, A. Matilainen, M. Lahti, K. Pussi, K. H. L. Zhang, and R. G. Egdell, Structure determination of the p(3×3)R30 Bi-Ag(111) surface alloy using LEED I-V and DFT analysis, Surf. Sci. 604, 1395 (2010).
  • E. Airiskallio, E. Nurmi, M. H. Heinonen, I. J. Väyrynen, K. Kokko, M. Ropo, M. P. J. Punkkinen, H. Pitkänen, M. Alatalo, J. Kollar, B. Johansson, and L. Vitos, High temperature oxidation of Fe-Al and Fe-Cr-Al: The role of Cr as a chemically active element, Corr. Sci. 52, 3394 (2010).
  • E. Airiskallio, E. Nurmi, M. H. Heinonen, I. J. Väyrynen, K. Kokko, M. Ropo, M. P. J. Punkkinen, H. Pitkänen, M. Alatalo, J. Kollar, B. Johansson, and L. Vitos, Third element effect in the surface zone of Fe-Cr-Al alloys, Phys. Rev. B 81, 033105 (2010).
  • M. Lahti, K. Pussi, M. Alatalo, S.A. Krasnikov, and A. A. Cafolla, Sulphur adsorption on Au{110}: DFT and LEED study, Surf. Sci. 604, 797 (2010).

Publications 2009

  • K. Pussi, M. Gierer and R. D. Diehl, The Unaxially Aperiodic Structure of a Thin Cu Film on 5-fold i-Al-Pd-Mn, Journal of Physics: Condensed Matter 21 (2009) 474213.
  • K. Pussi, J. Vuorinen, M. Lindroos, H. I. Li, J. D. Howe, K. J. Hanna, R. D. Diehl and P. K. Bandyopadhyay, Temperature dependent LEED study of Pb{111}, Surf. Sci. 603, 2758-2763 (2009).
  • H.I. Li, K. Pussi, K.J. Hanna, J.A. Smerdon, R.D. Diehl, W. Moritz, Surface geometry of the thermally-activated surface reconstruction of C60 on Ag(111), Phys. Rev. Lett. 103, 056101 (2009).
  • K. Pussi and R. D. Diehl, LEED analysis of the surface structure of decagonal Al-Co-Ni using its W-approximant as a model structure, Z. Kristallogr. 224, 1-4 (2009).
  • H. Pitkänen, A. Puisto, M. Alatalo, M. Ropo, K. Kokko, M. P. J. Punkkinen, P. Olsson, B. Johansson, and L. Vitos, Ab initio study of the phase stability in paramagnetic duplex steel alloys, Phys. Rev. B 79, 024108 (2009).

Publications 2008

  • K. Pussi, D. E. Reid, N. Ferralis, R. McGrath, T. A. Lograsso, A. R. Ross and R. D. Diehl, “Low-Energy Electron Diffraction (LEED) Study of an Aperiodic Thin Film of Cu on 5-fold i-Al-Pd-Mn”, Philosophical Magazine 88, 13-15, 2103-2110 (2008).
  • M. Lahti, A. Puisto, M. Alatalo and T.S. Rahman, “The role of preadsorbed sulphur and oxygen in O2 dissociation on Pd(100)”, Surf. Sci. 602, 3660 (2008).
  • M. Ahonen, M. Hirsimäki, A. Puisto, S. Auvinen, M. Valden, M. Alatalo, Adsorption dynamics of O2 on Cu(100): The role of vacancies, steps and adatoms in dissociative chemisorption of O2, Chem. Phys. Lett. 456, 211 (2008).
  • N. Ferralis, R.D. Diehl, K. Pussi, Debye temperature of the 10-fold surface of the decagonal AlNiCo quasicrystal, Surf. Sci. 602, 1223 (2008).

Publications 2007

  • K. Kokko, M. Ropo, M. P. J. Punkkinen, P. Laukkanen, M. Alatalo, L. Vitos, J. Kollar, and B.Johansson, Surface core-level shift of Pd at the AgcPd1-c(111) surface: nonlinear subsurface effects, Surf. Sci. 601, 5419 (2007).
  • M. Lahti, N. Nivalainen, A. Puisto, and M. Alatalo, O2 dissociation on Pd(211) and Cu(211) surfaces, Surf. Sci. 601, 3774 (2007).
  • S. Jaatinen, J. Blomqvist, P. Salo, A. Puisto, M. Alatalo, M. Hirsimäki, M. Ahonen, and M. Valden, Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100), Phys. Rev. B 75, 075402 (2007).

Publications 2006

  • C. D. Latham, S. Öberg, P. R. Briddon, and F. Louchet, A pseudopotential density functional theory study of native defects and boron impurities in FeAl, J. Phys.: Condens. Matter 18, 8859 (2006).
  • M. Alatalo, A. Puisto, H. Pitkänen, A. S. Foster, and K. Laasonen, Adsorption dynamics of O2 on Cu(100), Surf. Sci. 600 1574 (2006).
  • R.D. Diehl, N. Ferralis, K. Pussi, M.W. Cole W. Setyawan and S. Curtarolo, The ordering of a Xe monolayer on quasicrystalline Al-Ni-Co, Philosophical Magazine, 86, 6-8, 863-868 (2006).
  • K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, P. Canfield, I. R. Fisher, and R. D. Diehl, Use of periodic approximants in a dynamical LEED study of the quasicrystalline tenfold surface of decagonal Al-Ni-Co,Phys. Rev. B 73, 184203 (2006).
  • C. D. Latham, M. Ganchenkova, R. M. Nieminen, S. Nicolaysen, M. Alatalo, S. Öberg, and P. R. Briddon, Electronic Structure Calculations for Substitutional Copper and Monovacancies in Silicon, Phys. Scr. T126, 61 (2006).
  • T. Kangas, N. Nivalainen, H. Pitkänen, A. Puisto, M. Alatalo, and K. Laasonen, Oxygen induced segregation of copper to Ag/Cu(100) surface, Surf. Sci. 600, 4103 (2006).

Publications 2005

Refereed articles:

  • A. Puisto, H. Pitkänen, M. Alatalo, S. Jaatinen, P. Salo, A. S. Foster, T. Kangas, K. Laasonen, Adsorption of atomic and molecular oxygen on Cu(100), Catalysis Today 100, 403 (2005).
  • K. Pussi, E. AlShamaileh, A.A. Cafolla, M. Lindroos, A tensor LEED study of the c(2×2)-Sb adsorption structure on Cu{1 1 0}, Surf. Sci 583, 151 (2005).
  • T. Kangas, K. Laasonen, A. Puisto, H. Pitkänen, M. Alatalo, On-surface and sub-surface oxygen on ideal and reconstructed Cu(100), Surf. Sci. 584, 62 (2005).
  • J. Lahtinen, P. Kantola, S. Jaatinen, K. Habermehl-Cwirzen, J. Vuorinen, M. Lindroos, K. Pussi and A.P Seitsonen, LEED and DFT Investigation on the (2×2)-S Overlayer on Co(0001), Surface Science 599, 113 (2005).
  • C. D. Latham, M. Alatalo, R. M. Nieminen, R. Jones, S. Öberg, and P. R. Briddon, Passivation of copper in silicon by hydrogen, Phys. Rev. B. 72, 235205 (2005).

Conference papers:

  • E. Havia, E. Bernhardt, T. Mikkonen, H. Montonen, and M. Alatalo, Implementation of lead-free wave soldering process, Proceedings of ELTUPAK2005.
  • E. Havia, H. Montonen, E. Bernhardt, and M. Alatalo, Comparing SAC and SnCu(Ni) solders used in the lead-free wave soldering process. In: 'New EXploratory Technologies 2005'. Ed. Tuominen, A., Lempinen, J., Tuokko, I., Kerminen, T., and Salin S. TUCS National Publication. No 8, October 2005, pp. 291-310.

Publications 2004

  • S. Jaatinen, P. Salo, M. Alatalo, and K. Kokko, Reactivity of Pd doped Ag surfaces, Vacuum 74, 169 (2004).
  • S. Jaatinen, P. Salo, M. Alatalo, and K. Kokko, Effect of the electronic structure on CO oxidation on Pd doped Ag(111), Surf. Sci. 566, 1063 (2004).
  • J. Blomqvist, P. Salo, and M. Alatalo, S and O adsorption on pure and Ge doped Ag(111), Surf. Sci. 566, 1067 (2004).
  • S. Stolbov, F. Mehmood, T. S. Rahman, M. Alatalo, I. Makkonen, and P. Salo, Site selectivity in chemisorption of C on Pd(211), Phys. Rev. B 70, 155410 (2004).
  • M. Alatalo, S. Jaatinen, P. Salo, and K. Laasonen, Oxygen adsorption on Cu(100): First principles pseudopotential calculations, Phys. Rev. B. 70, 245417 (2004).

Publications 2003

  • M. Alatalo and M. J. Puska, Recent advances in the calculations for momentum distributions of annihilating electron-positron pairs in solids, Adv. Quantum Chem. 42, 127 (2003).
  • S. Jaatinen, P. Salo, M. Alatalo, V. Kulmala, and K. Kokko, Structure and reactivity of Pd doped Ag surfaces, Surf. Sci. 529, 403 (2003).
  • S. Hautakangas, J. Oila, M. Alatalo, K. Saarinen, L. Liszkay, D. Seghier, and H. P. Gislason, Vacancy defects as compensating centers in Mg-doped GaN, Phys. Rev. Lett. 90, 137402 (2003).
  • I. Makkonen, P. Salo, M. Alatalo, and T. S Rahman, Ab initio studies of stepped Pd surfaces with and without S, Phys. Rev. B. 67, 165415 (2003).
  • I. Makkonen, P. Salo, M. Alatalo, and T. S. Rahman, Characteristics of S adsorption on Pd vicinal surfaces, Surf. Sci. 532-535, 154 (2003).

Theses 2013

  • S. Auvinen, Dissertation, Computational modelling of the properties of TiO2 nanoparticles.

Theses 2012

  • H. Nenonen, Master's Thesis, The role of Van der Waals interactions in the case of H2 adsorption on ruthenium (0001) surface.
  • O. Miroshnichenko, Master's Thesis, The effect of -OH group on the structural and electronic properties of anatase nanoclusters.

Theses 2011

  • M. Lahti, Dissertation, Atomic level phenomena on transition metal surfaces.

Theses 2010

  • H. Pitkänen, Dissertation, First principles modeling of metallic alloys and alloy surfaces.

Theses 2008

  • A. Puisto, Dissertation, The initial oxidation of transition metal surfaces.
  • P. Neuvonen, Master's Thesis, Effects of radiation induced defects in silicon based particle detectors.

Theses 2007

  • N. Nivalainen, Master's Thesis, Oxygen adsorption on Cu(211) and structurally and chemically modified Cu(100).
  • S. Auvinen, Master's Thesis, Oxygen adsorption on Cu(510).

Theses 2005

  • H. Pitkänen, Master's Thesis, O and O2 adsorption on Ag/Cu(100).
  • M. Lahti, Master's Thesis, Poisoning effect of S on Pd surfaces.

Theses 2004

  • A. Puisto, Master's Thesis, Oxygen adsorption on clean and oxygen precovered Cu(100).
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