Forschungszentrum Jülich
in der Helmholtz-Gemeinschaft

Peter Grünberg Institut I (PGI-1)



Dr. Jaakko Akola


Guest Scientist at Peter Grünberg Institut I (PGI-1)
Group leader: Materials & Molecular Modeling (Tampere Univ. Tech.)

 


  Peter Grünberg Institut I (PGI-1)
  Forschungszentrum Jülich GmbH
  D-52425 Jülich, Deutschland

  Present address:
  Department of Physics
  Tampere University of Technology
  P.O. Box 692
  FI-33101 Tampere, Finland

Phone: +358 40 198 1179
E-Mail: jaakko.akola@tut.fi
J.Akola
Research Areas Selected Publications

 

Note: This is an old homepage (not updated since 2012)

 

The new group site is: Materials & Molecular Modeling (Tampere Univ. Tech.)

Research Areas

 

Density functional theory and its applications:

  • Structure and reactions of organic molecules and polymers.
  • Biochemical reactions in biomolecules, e.g. ATP hydrolysis in actin.
  • Structure and electronic properties of atomic clusters on graphite and CNTs. See, for example a project on STM images of nanoscale potassium islands.
  • Size-evolutionary trends of metal clusters, e.g. Al clusters.
  • Structure and electronic properties of ligand-protected Au nanoparticles.
  • Electronic structure of graphene flakes, wires, and carbon nanotubes.
  • Massively-parallel simulations of Ge/Sb/Te phase change materials (DVD-RAM, Blu-ray Disc). Look at our recent contributions on DVD-RAM (Rapid Communication) and Blu-ray Disc materials (Editors' Suggestion) in Phys. Rev. B.
  • Amorphous atomic structure and bond interchange mechanism in Ag/In/Sb/Te materials (DVD-RW) published in Nature Materials.

 

Selected Publications of J. Akola (until 2012)

 

  1. J. Kalikka, J. Akola, J. Larrucea, and R. O. Jones,
    Nucleus-driven crystallization of amorphous Ge2Sb2Te5: A density functional study, Phys. Rev. B 86, 144113 (2012).
    Abstract
  2. I. Voleska, J. Akola, P. Jovari, J. Gutwirth, T. Wagner, Th. Vasileiadis, S. N. Yannopoulos, and R. O. Jones,
    Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: Experimentally constrained density functional study,
    Phys. Rev. B 86, 094108 (2012).
    Abstract
  3. J. Akola and R.O. Jones,
    Amorphous structures of Ge/Sb/Te alloys: Density functional simulations,
    physica status solidi (b) 249, 1851 (2012).
    Abstract
  4. M. Wilding, M. Guthrie, S. Kohara, C.L. Bull, J. Akola and M.G. Tucker,
    The structure of MgO-SiO2 glasses at elevated pressure
    J. Phys.: Condens. Matter 24, 225403 (2012).
    Abstract
  5. E. Heikkilä, A.A. Gurtovenko, H. Martinez-Seara, H. Häkkinen, I. Vattulainen, and J. Akola
    Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment
    J. Phys. Chem. C 116, 9805 (2012).
    Abstract
  6. J. Akola and R.O. Jones,
    Structure and dynamics in amorphous tellurium and Ten clusters: A density functional study
    Phys. Rev. B 85, 134103 (2012).
    Abstract
  7. J. Kalikka, J. Akola, R.O. Jones, S. Kohara, and T.Usuki,
    Amorphous Ge15Te85: density functional, high-energy x-ray and neutron diffraction study
    J. Phys.: Condens. Matter 24, 015802 (2012).
    Abstract
  8. S. Kohara, J. Akola, H. Morita, K. Suzuya, J. K. R. Weber, M. C. Wilding, and C. J. Benmore,
    Relationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glasses
    Proc. Natl. Acad. Sci. 108, 14780 (2011). [doi: 10.1073/pnas.1104692108]
    Abstract
  9. J. Akola and R.O. Jones,
    JUGENE unravels Structures in Phase Change Materials,
    inSiDE (Innovatives Supercomputing in Deutschland) Vol. 9 No. 2, Autumn 2011.
    pdf
  10. A. J. Logsdail and J. Akola,
    Interaction of Au16 Nanocluster with Defects in Supporting Graphite: A Density-Functional Study
    J. Phys. Chem. C 115, 15240 (2011).
    Abstract
  11. V. V. Brazhkin, J. Akola, Y. Katayama, S. Kohara, M. V. Kondrin, A. G. Lyapin, S. G. Lyapin, G. Tricot and O. F. Yagafarov ,
    Densified low-hygroscopic form of P2O5 glass
    J. Mater. Chem. 21, 10442 (2011).
    Abstract
  12. T. Matsunaga, J. Akola, S. Kohara, T. Honma, K. Kobayashi, E. Ikenaga, R.O. Jones, N. Yamada, M. Takata, and R. Kojima,
    From local structure to nanosecond recrystallization dynamics in AgInSbTe phase-change materials
    Nature Materials 10, 129 (2011).
    Abstract
  13. J. Akola, J. Larrucea, and R.O. Jones,
    Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5 from density functional calculations
    Phys. Rev. B 83, 094113 (2011).
    Abstract
  14. J. Kalikka and J. Akola,
    Steered molecular dynamics simulations of ligand-receptor interaction in lipocalins
    Eur. Biophys. J. 40, 181 (2011).
    Abstract
  15. O. Lopez-Acevedo, K.A. Kacprzak, J. Akola, and H. Häkkinen,
    Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters
    Nature Chemistry 2, 329 (2010).
    Abstract
  16. S. Kohara, H. Ohno, M. Takata, T. Usuki, H. Morita, K. Suzuya, J. Akola, and L. Pusztai,
    Lead silicate glasses: Binary network-former glasses with large amounts of free volume
    Phys. Rev. B 82, 134209 (2010).
    Abstract
  17. J. Akola, R. O. Jones, S. Kohara, T. Usuki, and E. Bychkov,
    Density variations in liquid tellurium: Roles of rings, chains, and cavities
    Phys. Rev. B 81, 094202 (2010).
    Abstract
  18. J. Akola and R.O. Jones,
    Comment on "Formation of Large Voids in the Amorphous Phase-Change Memory Ge2Sb2Te5 Alloy"
    Phys. Rev. Lett. 104, 019603 (2010).
    Comment Reply
  19. J. Akola, K.A. Kacprzak, O. Lopez-Acevedo, M. Walter, H. Häkkinen, and H. Grönbeck,
    Thiolate-Protected Au25 Superatoms as Building Blocks: Dimers and Crystals
    J. Phys. Chem. C 114, 15986 (2010).
    Abstract
  20. D. Jiang, M. Walter, and J. Akola,
    On the Structure of a Thiolated Gold Cluster: Au44(SR)282-
    J. Phys. Chem. C 114, 15883 (2010).
    Abstract
  21. J. Akola, J. Larrucea, and R. O. Jones,
    Polymorphism in amorphous Ge2Sb2Te5: comparison of melt-quenched and as-deposited structures
    Proceedings, E*PCOS 2010, European Phase Change and Ovonics Symposium, Politecnico di Milano, Edited by R. Bez, A. Lacaita, pp. 126 - 133 (2010).
    pdf
  22. K. Kobayashi, J.J. Kim, J. Akola, R.O. Jones, E. Ikenaga, M. Kobata, S. Ueda, T. Matsunaga, K. Kifune, S. Kohara, R.Kojima, and N. Yamada,
    Hard X-ray Photoelectron Spectroscopy, Chemical Bonding, and First-Principle Calculations in Phase Change Memory Materials
    Proceedings, E*PCOS 2010, European Phase Change and Ovonics Symposium, Politecnico di Milano, Edited by R. Bez, A. Lacaita, pp. 158 - 159 (2010).
    pdf
  23. Z.W. Wang, O. Toikkanen, B.M. Quinn, J. Akola, O. Lopez-Acevedo, H. Häkkinen, and R.E. Palmer,
    Probing the Atomic-scale Structure of Monolayer-Protected Au38 Clusters
    Microscopy & Microanalysis 2010, Proceedings, 16 (Suppl. 2): pp. 1652-1653 (2010).
  24. J.-H. Lin, J. Akola, and R.O. Jones,
    Structure and Dynamics of Large Biological Molecules
    NIC Symposium 2010, Proceedings, G. Münster, D. Wolf, and M. Kremer (Editors), John von Neumann Institute for Computing, Jülich, IAS Series Volume 3 ISBN 978-3-89336-606-4, pp. 84-91 (2010).
    pdf
  25. R. O. Jones and J. Akola,
    Phase change materials: an update
    IFF Scientific Report 2009, pp. 64-65 (2010).
    pdf
  26. J. Akola and R.O. Jones,
    Structure of liquid phase change material AgInSbTe from density functional / molecular dynamics simulations
    Appl. Phys. Letters 94, 251905 (2009).
    Abstract
  27. J. Akola, R. O. Jones, S. Kohara, S. Kimura, K. Kobayashi, M. Takata, T. Matsunaga,
    R. Kojima, and N. Yamada,
    Experimentally constrained density-functional calculations of the amorphous structure of the prototypical phase-change material Ge2Sb2Te5
    Phys. Rev. B 80, 020201(R) (2009).
    Rapid Communication
  28. J. Akola and R.O. Jones,
    Structure of amorphous Ge8Sb2Te11: GeTe-Sb2Te3 alloys and optical storage
    Phys. Rev. B 79, 134118 (2009).
    Editors' Suggestion
  29. F. Yin, J. Akola, P. Koskinen, M. Manninen, and R.E. Palmer,
    Bright Beaches of Nanoscale Potassium Islands on Graphite in STM Imaging,
    Phys. Rev. Lett. 102, 106102 (2009).
    Editors' Suggestion
  30. J. Akola and R.O. Jones,
    Density functional simulations of phase change materials: disordered phases of Ge8Sb2Te11 and Ag/In/Sb/Te alloys,
    E\PCOS2009 Proceedings (RWTH Aachen University, Germany, 2009),
    M. Salinga (Editor), pp. 57-63 (2009).
    Full text
  31. S. Kohara, Y. Tanaka, Y. Fukuyama, N. Yasude, J. Kim, H. Murayama, S. Kimura, K. Kato, Y. Moritomo, T. Marsunaga, R. Kojima, N. Yamada, H. Tanaka, T. Ohshima, J. Akola, R. O. Jones, and M. Takata,
    The amorphous structural basis of the rapid phase-change mechanism in DVD materials,
    E\PCOS2009 Proceedings (RWTH Aachen University, Germany, 2009),
    M. Salinga (Editor), pp. 75-82 (2009).
    Full text
  32. K.A. Kacprzak, L. Lehtovaara, J. Akola, O. Lopez-Acevedo, and H. Häkkinen,
    A density functional investigation of thiolate-protected bimetal PdAu24(SR)18z clusters: Doping the superatom complex,
    Phys. Chem. Chem. Phys. 11, 7123 (2009).
    Abstract
  33. K.A. Kacprzak, J. Akola, and H. Häkkinen,
    First-principles simulations of hydrogen peroxide formation catalyzed by
    small gold clusters,

    Phys. Chem. Chem. Phys. 11, 6359 (2009).
    Abstract
  34. O. Lopez-Acevedo, J. Akola, R.L. Whetten, H. Grönbeck, and H. Häkkinen,
    Structure and Bonding in the Ubiquitous Icosahedral Metallic Gold Cluster
    Au144(SR)60,
    J. Phys. Chem. C 113, 5035 (2009).
    Cover Article in JPC-C
  35. M. Manninen, H.P. Heiskanen, and J. Akola,
    Electronic shell and supershell structure in graphene flakes,
    Eur. Phys. J. D 52, 143 (2009).
    abstract
  36. R.O. Jones and J. Akola,
    Nanoscale phase transitions in phase change materials: What's new?,
    IFF Scientific Report 2008, pp. 76-77 (2009).
    pdf
  37. J. Akola and R.O. Jones,
    Density functional study of amorphous, liquid and crystalline Ge2Sb2Te5:
    Homopolar bonds and/or AB alternation?

    J. Phys.: Condens. Matter 20, 465103 (2008).
    abstract
  38. J. Akola and R.O. Jones,
    Binary alloys of Ge and Te: Order, voids, and the eutectic composition,
    Phys. Rev. Lett. 100, 205502 (2008).
    abstract
    [selected for Virtual Journal of Nanoscale Science and Technology, 2 June 2008. http://www.vjnano.org]
  39. H.P. Heiskanen, M. Manninen, and J. Akola,
    Electronic structure of triangular, hexagonal and round graphene flakes near
    the Fermi level,

    New J. Phys 10, 103015 (2008).
    Full text
  40. M. Walter, J. Akola, O. Lopez-Acevedo, P. D. Jadzinsky, G. Calero, C. J. Ackerson,
    R. L. Whetten, H. Grönbeck, and H. Häkkinen,
    A unified view of ligand-protected gold clusters as superatoms,
    Proc. Natl. Acad. Sci. 105, 9157 (2008).
    OPEN ACCESS ARTICLE
    See also: "Gilding the superatom model", Editor's Choice, Science 18 July 2008.
    News item at Georgia Tech website: Divide and Protect: Study Reveals Principles Behind Stability and Electronic Properties of Gold Nanoclusters (link)
  41. J. Akola, M. Walter, R.L. Whetten, H. Häkkinen, and H. Grönbeck,
    On the structure of thiolate-protected Au25,
    J. Am. Chem. Soc. 130, 3756 (2008).
    abstract
  42. J. Akola and R.O. Jones,
    Density functional simulations of Te-based phase change materials,
    E\PCOS2008 Proceedings (University of Pardubice, Czech Republic, 2008),
    N. Yamada and T. Wagner (Editors), ISBN 978-80-7395-111-5, pp. 6-13.
    Full text
  43. J. Akola, H.P. Heiskanen, and M. Manninen,
    Edge-dependent selection rules in magic triangular graphene flakes,
    Phys. Rev. B 77, 193410 (2008).
    Abstract
    [selected for Virtual Journal of Nanoscale Science and Technology, 9 June 2008. http://www.vjnano.org]
  44. R.O. Jones and J. Akola,
    Nanoscale Phase Transitions in Phase Change Materials,
    IFF Scientific Report 2007, pp. 158-159 (2008).
    pdf
  45. J. Akola and R.O. Jones,
    Structural patterns in Ge/Sb/Te phase-change materials,
    NIC Symposium 2008 - Proceedings, G. Münster, D. Wolf, and M. Kremer (Editors),
    John von Neumann Institute for Computing, Jülich, NIC Series Volume 39 ISBN 978-3-9810842-5-1, pp. 179-186 (2008).
    pdf
  46. J. Akola and R.O. Jones,
    Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials Ge2Sb2Te5 and GeTe,
    Phys. Rev. B 76, 235201 (2007).
    abstract
  47. K. Rytkönen, J. Akola, and M. Manninen,
    Density functional study of alkali metal atoms and monolayers on graphite (0001),
    Phys. Rev. B 75, 075401 (2007).
  48. R.O. Jones and J. Akola,
    Phase change memory: the future of computer memory,
    IFF Scientific Report 2006, pp. 138-139 (2007).
    pdf
  49. J. Akola and H. Häkkinen,
    Density functional study of gold atoms and clusters on graphite (0001) surface with defects,
    Phys. Rev. B 74, 165404 (2006).
  50. J. Akola and R.O. Jones,
    Density functional calculations of ATP systems II: ATP hydrolysis at the active site of actin,
    J. Phys. Chem. B 110, 8121 (2006).
  51. J. Akola and R.O. Jones,
    Density functional calculations of ATP systems I: Crystalline ATP hydrates and related molecules,
    J. Phys. Chem. B 110, 8110 (2006).
  52. J. Akola, K. Rytkönen, and M. Manninen,
    Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules,
    J. Phys. Chem. B 110, 5186 (2006).
  53. R.O. Jones, J. Akola, and P. Ballone,
    Ring-opening polymerization and branching in polycarbonates: a density functional/Monte Carlo study, Advances in Polycarbonates. ACS Symposium Series, No. 898, D. J. Brunelle and M. R. Korn (Editors) ISBN 0-8412-3887-1, pp. 200-213 (2005).
  54. K. Rytkönen, J. Akola, and M. Manninen,
    Sodium atoms and clusters on graphite: a density functional study,
    Phys. Rev. B 69, 205404 (2004).
  55. R.O. Jones and J. Akola,
    Calculation and prediction of molecular structures and reaction rates,
    inSiDE (Innovatives Supercomputing in Deutschland) Vol. 1 No. 2, Autumn 2003.
    pdf
  56. K. Manninen, J. Akola, and M. Manninen,
    Close-Packing of Clusters: Application to Al100,
    Phys. Rev. B 68, 235412 (2003).
  57. J. Akola and R.O. Jones,
    ATP Hydrolysis in Water: A Density Functional Study,
    J. Phys. Chem. B 107, 11774 (2003).
  58. J. Akola and R.O. Jones,
    Branching Reactions in Polycarbonate: A Density Functional Study,
    Macromolecules 36, 1355 (2003).
  59. J. Akola and M. Manninen,
    Aluminum-lithium clusters: First-principles simulation of geometries and electronic properties,
    Phys. Rev. B 65, 245424 (2002).
  60. J. Akola, P. Ballone, and R.O. Jones,
    Reactions of Polycarbonate with Cyclohexene Oxide and Phosphites - A Density Functional Study,
    Macromolecules 35, 2327 (2002).
  61. J. Akola, K. Rytkönen, and M. Manninen,
    Metallic evolution of small magnesium clusters,
    Eur. Phys. J. D 16, 21 (2001).
  62. J. Akola and M. Manninen,
    Heating of Al 13- and Al 14 clusters,
    Phys. Rev. B 63, 193410 (2001).
  63. J. Akola,
    Electronic structure calculations of aluminum and sodium clusters,
    (Ph.D. Thesis, University of Jyväskylä, 2000).
  64. J. Akola, M. Manninen, H. Häkkinen, U. Landman, X. Li, and L.-S. Wang,
    Aluminum cluster anions: Photoelectron spectroscopy and ab initio simulations,
    Phys. Rev. B. 62, 13216 (2000).
  65. S. Kümmel, J. Akola, and M. Manninen,
    Thermal expansion in small metal clusters and its impact on the electric polarizability,
    Phys. Rev. Lett. 84, 3827 (2000).
  66. J. Akola, M. Manninen, H. Häkkinen, U. Landman, X. Li, and L.-S. Wang,
    Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations,
    Phys. Rev. B 60, 11297 (1999).
  67. J. Akola, A. Rytkönen, H. Häkkinen, and M. Manninen,
    Temperature-dependent ionization potential of sodium clusters,
    Eur. Phys. J. D 8, 93 (2000).
  68. J. Akola, H. Häkkinen, and M. Manninen,
    Ionization potential of Al6 and Al7 as a function of temperature,
    Eur. Phys. J. D 9, 179 (1999).
  69. J. Akola, H. Häkkinen, and M. Manninen,
    Ionization potential of aluminum clusters,
    Phys. Rev. B 58, 3601 (1998).

 


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