ALOYSIUS SOON
Postdoc. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany
Ph.D. University of Sydney, Australia
M.Sc. (1st Hons Div) The University of Auckland, New Zealand
B.Sc. (Hons) The National University of Singapore, Singapore
[curriculum vitae]

I am currently an Alexander von Humboldt Fellow at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory department, Berlin, Germany. My main interest lies in the chemistry and physics of materials, probed via novel ab initio computational methods. By applying state-of-the-art Density-functional Theory (DFT) calculations and the use of statistical thermodynamics and quantum mechanics, simulations of poly-atomic systems can be extrapolated to predict the kinetics of catalytic reactions, the structure and properties of solid and cluster surfaces, reaction energetics, the interactions and reactions of molecules adsorbed on surfaces, and the energetics of defects on surfaces and in the bulk, of the type measured by experiment.

Contact details
Fritz-Haber-Institut der Max-Planck-Gesellschaft
Theory Department, T1.06
Faradayweg 4-6
D-14195 Berlin-Dahlem, Germany
Phone: +49 30 8413 4816
Fax: +49 30 8413 -4701
Email: soon@fhi-berlin.mpg.de		 School of Physics A28, Room 361
The University of Sydney
New South Wales 2006, Australia
Phone: +61 2 903 65389
Fax: +61 2 935 17726
Email: aloysius@physics.usyd.edu.au
CMT homepage
General research interests [ "MATERIALS DIAGNOSTICS" ]
  1. Characterization of complex surface and interface structures
  2. Adsorption and reactions on metal surfaces
  3. Surface structure and reactivity of metal oxide surfaces
  4. Electronic and magnetic structure of transition metal oxides, nitrides and carbides
  5. Environment-dependent morphology of nanoparticles
Research projects
  1. High-level description of metal surfaces [FHI]
  2. Novel interfaces: CeO2/Cu [USyd]
  3. Early transition metal doping in bulk Cu2O [USyd]
  4. Electronic and magnetic structure of native defects in bulk Cu2O [USyd]
  5. Oxygen adsorption and surface oxide formation on Ir(111) [USyd]
  6. Nanomorphology of copper particles in a nitrogen atmosphere [USyd]
  7. Thermodynamic stability and structure of copper oxide surfaces [USyd]
  8. Oxygen adsorption and surface oxide formation on Cu(111) [USyd]
  9. CO adsorption on stoichiometric Cu2O(111) surface [UoA]
  10. CO adsorption on uranium surfaces [UoA]
  11. Silyl precusor physiorption and hydrogen abstraction on silicon surfaces [NUS]
Methods
  1. Density-functional theory (DFT)
  2. Wavefunction-based quantum chemistry approaches
  3. Quantum Monte Carlo (QMC)
  4. ab initio pseudopotential plane-wave method
  5. First-principles atomistic thermodynamics
Codes
  1. Quantum Monte Carlo (QWalk) code
  2. General Atomic and Molecular Electronic Structure System (GAMESS-US) code
  3. Fritz Haber Institute - Ab Initio Molecular Simulations (FHI-aims) code
  4. Density functional for molecules and three-dimensional periodic solids (DMol3) code
  5. Full-potential linearized augmented plane-wave FP-LAPW (WIEN2k) code
  6. Vienna Ab initio Simulation Package (VASP)
  7. Quantum-ESPRESSO (PWSCF) package
  8. Car-Parrinello Molecular Dynamics (CPMD) code
Collaborators
  1. Prof. Matthias Scheffler [FHI, Germany] [www]
  2. Martin Fuchs [FHI, Germany] [www]
  3. Prof. Catherine Stampfl [USyd, Australia] [www]
  4. Dr. Bernard Delley [PSI, Switzerland] [www]
  5. Dr. Klaus-Peter Bohnen [IFP, Germany] [www]
  6. Dr. Su-Huai Wei [NREL, USA] [www]
  7. Dr. Dong-Hee Lim [UMich, USA]
  8. Dr. Cenk Kocer [USyd, Australia]
Publications
  1. M. J. Gladys, I. Kambali, M. A. Karolewski, A. Soon, C. Stampfl, and D. J. O'Conner, Comparison of hydrogen and deuterium adsorption on Pd(100) by low energy ion recoil spectroscopy, in preparation
  2. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl, Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density-functional study, in preparation
  3. K.-P. Bohnen, R. Heid, L. Pintschovius, A. Soon, and C. Stampfl, Ab initio lattice dynamics and thermal expansion of cuprous oxide, Cu2O, Phys. Rev. B, submitted
  4. X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, A density-functional study of oxygen on Cu(100) and Cu(110) surfaces, Phys. Rev. B, submitted
  5. M. Fronzi, A. Soon, B. Delley, E. Traversa, and C. Stampfl, Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation, J. Chem. Phys. 131, 104701 (2009)
  6. M. Altarawneh, M. W. Radny, P. V. Smith, J. C. Mackie, E. M. Kennedy, B. Z. Dlugogorski, A. Soon, and C. Stampfl , 2-Chlorophenol Adsorption on Cu2O(110)CuO: A First-Principles Density-Functional Study, J. Chem. Phys. 130, 184505 (2009)
  7. D.-H. Lim, C. M. Lastoskie, A. Soon, U. Becker, Density-Functional Theory Simulation of Chloroethene Adsorption on Zerovalent Iron, Environ. Sci. Technol. 43, 1192 (2009)
  8. C. Kocer, T. Abe, and A. Soon, The Z-phase in 9-12% Cr ferritic steels; a phase stability analysis, Materials Science & Engineering A, 505, 1 (2009)
  9. A. Soon, X.-Y. Cui, B. Delley, S.-H. Wei, and C. Stampfl, Native defect-induced multifarious magnetism in non-stoichiometric cuprous oxide: A first-principles study of bulk and surface properties of Cu2-δO, Phys. Rev. B 79, 035205 (2009)
  10. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Stability, structure and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111), Phys. Rev. B 78, 045436 (2008)
  11. H. Zhang, A. Soon, B. Delley, and C. Stampfl, Aluminum adsorption on Ir(111) at a quarter monolayer coverage: A first-principles study, Appl. Surf. Sci., 254, 7655 (2008)
  12. C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang, Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment, J. Phys.: Conden. Matter 20, 184021 (2008)
  13. A. Soon, L. Wong, B. Delley, and C. Stampfl, Morphology of copper particles in a nitrogen atmosphere: A first-principles investigation, Phys. Rev. B 77, 125423 (2008); selected for the April 7, 2008 issue of Virtual Journal of Nanoscale Science & Technology
  14. A. Das Arulsamy, A. Soon and C. Stampfl, Transport properties of YBa2Cu3O7-δ superconductors and electronic structure of Cu2O surfaces, Chapter 1, pp.11 - 51, YBCO Superconductors Research Progress, NOVA Science Publishers, New York (2008), ISBN: 978-1-60456-083-1
  15. A. Soon, M. Todorova, B. Delley and C. Stampfl, Surface oxides of the oxygen-copper system: Precursors to the bulk oxide phase?, Surf. Sci. 601, 5809 (2007)
  16. A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley and C. Stampfl, Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles, Surf. Sci. 601, 4775 (2007)
  17. A. Soon, M. Todorova, B. Delley and C. Stampfl, Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation, Phys. Rev. B 75, 125420 (2007); selected for the April 2, 2007 issue of Virtual Journal of Nanoscale Science & Technology
  18. A. Soon, M. Todorova, B. Delley, and C. Stampfl , Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation, Phys. Rev. B 73, 165424 (2006); selected for the May 15, 2006 issue of Virtual Journal of Nanoscale Science & Technology
  19. S.D. Senanayake, A. Soon, A. Kohlmeyer, T. Söhnel, H. Idriss, Carbon monoxide reaction with UO2(111) single crystal surfaces: a theoretical and experimental study, J. Vac. Sci. & Tech. A  23(4), 1078 (2005)
  20. A.Soon, T. Söhnel, H. Idriss, Plane-wave pseudopotential DFT study of CO adsorption on Cu2O (111) stoichiometric surface, Surf. Sci. 579, 131-140 (2005)
Conference presentations
  1. Nanostructures at Surfaces: International Conference, Monte Verità, Ascona, Switzerland (2009)
    BULK AND SURFACE ENERGIES OF TRANSITION METALS IN DENSITY-FUNCTIONAL THEORY AND BEYOND
    A. Soon, M. Fuchs, B. Li and M. Scheffler
  2. Uncertainty Principle in Theory and Practice (UPTP), Berlin, Germany (2009)
    BULK AND SURFACE ENERGIES OF TRANSITION METALS IN DENSITY-FUNCTIONAL THEORY AND BEYOND
    A. Soon, M. Fuchs, B. Li and M. Scheffler
  3. Catalysis From 1st Principles (CAT1P), Psi-k Network, Vienna, Austria (2009)
    UNDERSTANDING SURFACE ENERGIES OF TRANSITION METALS IN DENSITY-FUNCTIONAL THEORY AND BEYOND
    A. Soon, M. Fuchs, B. Li and M. Scheffler
  4. Deutschen Physikalischen Gesellschaft (DPG) Meeting, Dresden, Germany (2009)
    UNDERSTANDING SURFACE ENERGIES OF TRANSITION METALS WITH DENSITY-FUNCTIONAL THEORY
    A. Soon, M. Fuchs, B. Li and M. Scheffler
  5. Deutschen Physikalischen Gesellschaft (DPG) Meeting, Dresden, Germany (2009)
    MULTIFARIOUS-MAGNETISM IN COPPER OXIDE NANOSTRUCTURES FROM FIRST-PRINCIPLES
    A. Soon, X.-Y. Cui, B. Delley, S.-H. Wei and C. Stampfl
  6. American Physical Society (APS) March Meeting, Pittsburgh, PA, USA (2009)
    UNDERSTANDING SURFACE ENERGIES OF TRANSITION METALS WITH DENSITY-FUNCTIONAL THEORY
    A. Soon, M. Fuchs, B. Li and M. Scheffler
  7. American Physical Society (APS) March Meeting, Pittsburgh, PA, USA (2009)
    MULTIFARIOUS-MAGNETISM IN COPPER OXIDE NANOSTRUCTURES FROM FIRST-PRINCIPLES
    A. Soon, X.-Y. Cui, B. Delley, S.-H. Wei and C. Stampfl
  8. 8th Triennial Congress of the World Association of Theoretical and Computational Chemists, WATOC (2008)
    MULTIFARIOUS-MAGNETISM IN COPPER OXIDE NANOSTRUCTURES FROM FIRST-PRINCIPLES
    A. Soon, X.-Y. Cui, B. Delley, S.-H. Wei and C. Stampfl
  9. IUMRS-ICEM: International Conference on Electronic Materials (2008)
    UNDERSTANDING CRYSTAL MORPHOLOGY FOR NANOTEMPLATING: AN AB INITIO THERMODYNAMIC STUDY OF THE N/Cu SYSTEM
    A. Soon, L. Wong, B. Delley and C. Stampfl
  10. 14th WIEN2K Workshop, Singapore (2007)
    AB INITIO SURFACE PHASE DIAGRAM: AN ATTEMPT TO BRIDGE THE "PRESSURE GAP" IN SURFACE SCIENCE
    A. Soon (Selected oral presentation)
    NITROGEN ADSORPTION AND THIN SURFACE NITRIDES ON COPPER SURFACES FROM FIRST-PRINCIPLES
    A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley and C. Stampfl
  11. International Conference on Materials for Advanced Technology (ICMAT), Singapore (2007)
    CATALYSIS AT THE SUB-NANO SCALE: CHARACTERIZING THE COPPER-BASED CATALYST FOR THE WATER-GAS SHIFT REACTION
    A. Soon, M. Todorova, B. Delley and C. Stampfl
  12. American Physical Society (APS) March Meeting, Denver, CO, USA (2007)
    CHARACTERIZING THE COPPER-BASED CATALYST FOR THE OXYGEN-ASSISTED WATER-GAS SHIFT REACTION AT THE SUB-NANO SCALE 
    A. Soon, M. Todorova, B. Delley and C. Stampfl
  13. Australian Institute of Physics (AIP): Physics in Industry Day, NSW, Sydney, Australia (2006)
    CATALYSIS AT THE SUB-NANO SCALE: CHARACTERIZING THE COPPER-BASED CATALYST FOR THE WATER-GAS SHIFT REACTION
    A. Soon, M. Todorova, B. Delley and C. Stampfl (Awarded 1st in the NSW AIP Physics in Industry Student Prize)
  14. American Physical Society (APS) March Meeting, Baltimore, MD, USA (2006)
    INVESTIGATING THE FUNCTION OF COPPER-BASED CATALYSTS: THE OXYGEN-COPPER INTERACTION
    A. Soon, M. Todorova, B. Delley and C. Stampfl
  15. 30th Annual Condensed Matter and Materials Meeting, Wagga Wagga, Australia, (2006)
    INVESTIGATING THE FUNCTION OF COPPER-BASED CATALYSTS: THE OXYGEN-COPPER INTERACTION 
    A. Soon, M. Todorova, B. Delley and C. Stampfl (Awarded 1st in the Oral Presentation Student Prize)
  16. Psi-K Conference 2005, Schwäbisch Gmünd, Germany (2005)
    INVESTIGATING THE FUNCTION OF COPPER-BASED CATALYSTS: THE OXYGEN-COPPER INTERACTION
    A. Soon, M. Todorova, B. Delley and C. Stampfl
  17. 51st American Vacuum Society (AVS) International Symposium, Anahiem, CA USA (2004)
    CO COUPLING REACTION ON UO2 (111) SINGLE CRYSTAL SURFACE: AN EXPERIMENTAL AND THEORETICAL STUDY
    S. D. Senanayake, A. Soon and H. Idriss

Last modified: Tuesday, October 27, 2009 2:01 PM