V. D. Buchelnikov, V. V. Sokolovskiy, O. N. Miroshkina, M. A. Zagrebin, J. Nokelainen, A. Pulkkinen, B. Barbiellini, and E. Lähderanta, Correlation effects on ground-state properties of ternary Heusler alloys: First-principles study, Phys. Rev. B 99, 014426 (2019).
J. Nokelainen, I. V. Rozhansky, B. Barbiellini, E. Lähderanta, and K. Pussi, Gate-tunable magnetism of C adatoms on graphene, Phys. Rev. B 99, 035441 (2019).
Daniel W. Davies, Aron Walsh, James J. Mudd, Chris F. McConville, Anna Regoutz, J. Matthias Kahk, David J. Payne, Vin R. Dhanak, David Hesp, Katariina Pussi, Tien-Lin Lee, Russell G. Egdell, and Kelvin H. L. Zhang, Identification of Lone-Pair Surface States on Indium Oxide, J. Phys. Chem. C, 2019, 123 (3), pp 1700–1709
Bernardo Barbiellini, Aki Pulkkinen, Johannes Nokelainen, Vasiliy Buchelnikov, Vladimir Sokolovskiy, Olga N. Miroshkina, Mikhail Zagrebin, Katariina Pussi, Erkki Lähderanta and Alexander Granovsky,Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds, accepted to MRS Advances.
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, Submitted to PRB (2018).
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).
J. Ledieu, E. Gaudry, K. Pussi, et al., Reconstruction of the Al13Ru4(010) approximant surface leading to anisotropic molecular adsorption, J. Phys. Chem. C, 121 (2017) 22067–22072.
Aki Pulkkinen and Katariina Pussi, Atomic oxygen adsorption on Pb(100), Eur. Phys. J. B 90 (2017)184.
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).
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).
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).
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.
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).
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).
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).
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).
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).
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).
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).
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).
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).