Emmanuel N. Koukaras PhD, Theoretical Condensed Matter Physics and Computational Material Sciences Postdoctoral Research Fellow Division of Theoretical and Mathematical Physics, Astronomy and Astrophysics Physics Department, University of Patras e-mail: koukaras@physics.upatras.gr

Research Interests

My research interests lie in computational quantum chemistry and the study of novel materials. This involves the study of the structural, electronic, optical and magnetic properties of semiconductor nanoscale materials such as atom clusters, nanocrystals and nanowires, as well as organometallic compounds such as multi-decker sandwiches. A very challenging (and gratifying) area of my research is the design and study of highly porous materials such as custumized metal–organic frameworks, as well as chitosan nanoparticles for targeted and/or controlled drug delivery. In addition to theoretical work I find writing code that assists in my research very fulfilling. This includes (but is not limited to) the development of code for post- and pre- processing of electronic structure calculations, as well as a sophisticated genetic algorithm for global search of atomic cluster structures. A portion of my time is also spent in administrating the computer clusters with which my research is carried out.

Education

University of Patras, Greece
Ph.D., Theoretical Condensed Matter Physics and Computational Material Sciences, March 2010
Dissertation: Theoretical study of silicon based nanoparticles and nanosystems. [PDF] (Greek, 18.5 MB) [cover] (3.4 MB)
Supervisor: Aristides D. Zdetsis

University of Patras, Greece
M.Sc., Theoretical and Computational Physics, June 2006
Thesis: Theoretical study of semiconductor atomic clusters. Silicon clusters with embedded transition metals. [PDF] (Greek, 3.4 MB)

University of Patras, Greece
B.Sc., Physics, October 2003
Bachelor Thesis: Development of super cell applications in real space.

Work/Research Experience

• 2012, April– Researcher at the Institute of Chemical Engineering and High Temperature Chemical Processes (ICE-HT) of the Foundation for Research and Technology, Hellas (FORTH).
• 2011, May–2012, March Research Associate at Laboratory of Organic Chemical Technology, Department of Chemistry, Aristotle University of Thessaloniki, Greece.
• 2011–2011, July Visiting Professor (Collaborator) at the Department of Electronics, Higher Technological Educational Institute of Lamia, Greece.
• 2010,Sept.–2011,July Visiting Professor (Collaborator) at the Department of Informatics and Computer Technology, Higher Technological Educational Institute of Lamia, Greece.
• 2010– Postdoctoral Research Fellow under the supervision of professor Aristides D. Zdetsis, Department of Physics, University of Patras, Greece.
• 2009– [First Phase] Technical Architecture and Design of the Molecular Engineering Group's Computer Cluster (based on Rocks 5.2.1, named Coeus) at the Physics Department of the University of Patras.
• 2003– [First Phase] Technical Architecture and Design of the Molecular Engineering Group's Computer Cluster (BEOWULF named Moly) at the Physics Department of the University of Patras. [Second Phase] Network & Systems Administration for the aforementioned cluster.
• 2000–2001 Military service; a grand tour of Greece sponsored by the Greek Army. Major stops at the following cities: Korinthos, Feres Evrou, Serres.
• 1993–1997 Assistant Systems & Network Administrator at the Computer Center of the Physics Department of the University of Patras.

Academics

• Movement of charged particles in a magnetic dipole field. Part of a graduate course in Mechanics at the Physics Department of the Univeristy of Patras [PDF] (Greek, 1027kB).
• Interfacing Mathematica with external programs. Part of a graduate course in Symbolic Programming at the Department of the Univeristy of Patras [PDF] (Greek, 185kB) [ZIP] (complete package along with a mathematica notebook, 274kB).
• Monte Carlo Methods and the Ising Model. Part of a graduate course in Simulation of Physical Systems at the Department of the Univeristy of Patras [PDF] (Greek, 904kB) [ZIP] (complete package along with executables and source code - Win32, 1065kB).
• Quantum Zeno Effect. A small essay, part of a graduate course in Quantum Mechanics at the Department of the Univeristy of Patras [PDF] (Greek, 419kB)

Papers

1. Structural and Static Electric Response Properties of Highly Symmetric Lithiated Silicon Cages: Theoretical Predictions, Emmanuel N. Koukaras, Aristides D. Zdetsis, Panaghiotis Karamanis, Claude Pouchan, Aggelos Avramopoulos, and Manthos Papadopoulos, J. Comp. Chem. 33, 1068–1079 (2012). Selected for the Issue 10 (15 April 2012) Cover Article. [ABSTRACT]
2. Ab initio study of the Silicon-Bismuth interface: Bismuth nanolines and Bismuth-covered Silicon nanoparticles, Aristides D. Zdetsis, Emmanuel N. Koukaras and Dimitrios A. Zdetsis, Microelectron. Eng., 90, 99-103 (2011) [ABSTRACT]
3. Theoretical study of the elasticity of ultra-thin finite silicon nanowires. I. Semiempirical model considerations, Emmanuel N. Koukaras, Shanawer Niaz, Dimitrios A. Zdetsis and Aristides D. Zdetsis, Microelectron. Eng., 90, 88-91 (2011) [ABSTRACT]
4. Theoretical Study of Amino Acid Interaction with Metal−Organic Frameworks, E. N. Koukaras, A. D. Zdetsis and G. E. Froudakis, J. Phys. Chem. Lett. 2, 272 (2011) [ABSTRACT]
5. Investigating theoretically designed functionalizable silicon-carbon nanoparticles and nanorods as possible radiolabeling and drug delivery agents for cancer diagnostics and therapy, E. N. Koukaras, N. P. Katsougrakis, T. G. Kourelis , G. Nikiforides, S. A. Zdetsis and A. D. Zdetsis. In press AIP Conf. Proc. (2010)
6. Organometallic Multidecker silicon-carbon sandwiches, E. N. Koukaras and A. D. Zdetsis. In proceedings of XXVI Panhellenic Conference on Solid State Physics and Material Science, Ioannina, Greece (2010).
7. Exploring the possibility of drug delivery for cancer therapy through carbon-boron and carbon-silicon nanorods, E. N. Koukaras, N. Katsougrakis, T. Kourelis, and A. D. Zdetsis. In proceedings of XXVI Panhellenic Conference on Solid State Physics and Material Science, Ioannina, Greece (2010).
8. Theoretical study of Si₂₀Li₂₀ cage clusters, A. D. Zdetsis and E. N. Koukaras. In press AIP Conf. Proc. (2010).
9. Multidecker Sandwiches of Silicon-Carbon Clusters, E. N. Koukaras and A. D. Zdetsis, Organometallics 28 (15), 4308–4315 (2009) [ABSTRACT] [PDF]
10. A systematic way for obtaining the structural and electronic properties of Silicon-Carbon clusters of the form Si_nC₂, n=1–5, E. N. Koukaras, M. Mühlhäuser and A. D. Zdetsis, AIP Conf. Proc. 1148, 384 (2009) [ABSTRACT]
11. Multidecker stacking and cluster fusion of silicon-carbon clusters, E. N. Koukaras and A. D. Zdetsis, AIP Conf. Proc. 1148, 368 (2009) [ABSTRACT]
12. Elastic properties of ultra-thin hydrogenated silicon nanowires based on all electron mixed ab initio and semiempirical calculations, E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis, AIP Conf. Proc. 1148, 376 (2009) [ABSTRACT]
13. A parallel study of Ni@Si₁₂ and Cu@Si₁₂ nanoclusters, A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis, J. Math. Chem. 46, 971 (2009) [ABSTRACT] [PDF] (439kB)
14. Mixed silicon-germanium nanocrystals: A detailed study of Si_xGe_47-x:H, A. D. Zdetsis, C. S. Garoufalis and E. N. Koukaras, J. Math. Chem 46, 942 (2009) [ABSTRACT] [PDF] (551kB)
15. Novel effects in finite-length silicon nanowires, A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis, Phys. Stat. Sol. (a) 205, 2625, (2008) [ABSTRACT][PDF] (254kB)
16. Structural properties and magic structures in hydrogenated finite and infinite silicon nanowires, A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis, App. Phys. Lett. 91, 203112, (2007) [ABSTRACT][PDF] (348kB)
17. High-stability Finite-Length Silicon Nanowires: A Real Space Theoretical Study, E. N. Koukaras, A. D. Zdetsis and C. S. Garoufalis, AIP Conf. Proc. 963, 375 (2007). [ABSTRACT][PDF] (407kB)
18. Electronic and Structural Properties of M@Si₁₂ and M@Si₁₂H₁₂ Clusters, M = Ni, Zn , E. N. Koukaras and A. D. Zdetsis, AIP Conf. Proc. 963, 395 (2007). [ABSTRACT][PDF] (328kB)
19. Ab initio study of electronic and structural properties of the Ni@Si₁₀ cluster, E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis, Lecture Series on Computer and Computational Sciences 7B, 1174, Brill Academic Publishers, eds. T. Simos and G. Maroulis (2006)
20. Ab initio study of optical and electronic properties of silicon and germanium Nanowires, E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis, Lecture Series on Computer and Computational Sciences 7B, 1182, Brill Academic Publishers, eds. T. Simos and G. Maroulis (2006)
21. A comparative DFT and MPn study of isoelectronic [Co@Si₁₂]^-1, [Ni@Si₁₂] and [Cu@Si₁₂]⁺¹ clusters, A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis, Lecture Series on Computer and Computational Sciences 7B, 1178, Brill Academic Publishers, eds. T. Simos and G. Maroulis (2006)
22. Structure and properties of the Ni@Si₁₂ cluster from all-electron ab initio calculations, E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis, Phys. Rev. B 73, 235417 (2006) [ABSTRACT] [PDF] (315kB)
23. Structural and electronic properties of the Ni@Si₁₂ nanocluster, E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis, Lecture Series on Computer and Computational Sciences, 4 1492 (2005).
24. Optical and electronic properties of mixed SiGe:H nanocrystals, A. D. Zdetsis , C. S. Garoufalis and E. N. Koukaras, Lecture Series on Computer and Computational Sciences, 4 1488 (2005).
25. Variation and adjustment of the optical gap of small Si nanocrystals by partial substitution of Si with Ge, A. D. Zdetsis, C. S. Garoufalis, M. S. Skaperda and E. N. Koukaras, J. Phys.: Conf. Ser., 10 101 (2005) [ABSTRACT] [PDF] (484kB)
26. Theoretical calculations of the optical gap for germanium and silicon-germanium quantum dots. M. Skaperda, C. S. Garoufalis, E. Koukaras and A. D. Zdetsis. In proceedings of XX Hellenic Solid State Physics Conference, Ioannina, Greece (2004).

International Professional Services

Reviewer of proposals submitted to the American Chemical Society Petroleum Research Fund.

Awards

2008 Young Scientist Excellence Award of ICCMSE (International Conference in Computational Methods in Science and Engineering) 2008
2003-2005 Postgraduate grant from the Research Committee of the University of Patras, "K. Karatheodori"

Contact Information

Emmanuel N. Koukaras, Ph.D.
Postdoctoral Research Fellow
Division of Theoretical and Mathematical Physics, Astronomy and Astrophysics
Physics Department, University of Patras
26500, Patra, Greece
tel. (+30) 2610 997729
koukaras@physics.upatras.gr