Dr. Navaratnarajah Kuganathan

    Picture of Dr. Navaratnarajah Kuganathan

    I joined the Atomistic Simulation Group as a Research Associate in January 2015. My primary research interest is to look at the fundamental properties of Thoria (ThO2) based mixed oxides using DFT simulations. I have recently started working on structures and electronic structures of fission gases (Xe and Kr) as defects in Thoria.

    I graduated with a BSc (Hons 1st Class) degree from the University of Jaffna, Srilanka in 2001. I subsequently taught for three years in the department of chemistry, University of Jaffna while I was trained in teaching and research skills under the guidance of Prof. R. Mageswaran. My undergraduate research was focusing on the isolation of chemical constituents of medicinal plants. I was using chromatographic techniques to isolate chemical constituents from a medicinal plant called Datura alba and tested its activity on local insecticides found in the northern part of Srilanka. In 2004, I was awarded a Felix Scholarship to read for a D. Phil degree at the University of Oxford where my research concerned electronic structure calculations of filled carbon nanotubes under the supervision of Prof. Jennifer C. Green. Density Functional Theory (DFT) code SIESTA was used to calculate the electronic structures of one dimensional HgTe, PbI2, Sb2Se3 and CuI crystals encapsulated within single walled carbon nanotubes. Having obtained my D. Phil degree in 2008, I was working as a post-doctoral research officer for two years under the supervision of Prof. Saiful Islam at the University of Bath where I was modelling silicate based cathode materials for Lithium ion batteries. Atomistic simulation code GULP was used to explore the defects and migration of Li ion in the Li2MnSiO4 and Li2FeSiO4 cathode materials. In October 2010, I joined the group of Dr. Elena Bichoutskaia in the school of chemistry, University of Nottingham, as a post-doctoral research fellow and my research centered on the electronic structures of molecules, crystals and nano-ribbons encapsulated within single walled nanotubes. I was using CASTEP code for these projects. I moved to University College London in January 2012 to work as a post-doctoral research associate with Dr. Peter Sushko in the Department of Physics & Astronomy. My research focused on modelling of amorphous electrides and electride surfaces. Calcium aluminate based electride (C12A7) and dicalcium nitride based electride (Ca2N) were used to model the activation of CO2 and N2 on the surfaces of these electrides. DFT code VASP was used thorough out this project.

    Awards and Scholarships

    • The GraphITA-COST best poster presentation award for the outstanding scientific contribution in the field of graphene presented at the European Workshop GraphITA - 2011 (Gran Sasso National Laboratories Assergi - L’Aquila, Italy)
    • Felix Scholarship for Postgraduate Research- 2004–2007 (University of Oxford, UK)
    • Sir Arunachalam Mahadeva Memorial Prize for the best performance in the Honours Degree examination in Chemistry-1999 (University of Jaffna, Srilanka)
    • University Prize for the best performance in the Honours Degree Examination in Science - 1999 (University of Jaffna, Srilanka)

    Publications (peer reviewed)

    • N. Kuganathan, P.S. Ghosh, C.O.T. Galvin, A.K. Arya, B.K. Dutta, G.K. Dey, R.W. Grimes, “Fission gas in thoria” J. Nucl. Mater., 485 (2017) 47–55. doi:10.1016/j.jnucmat.2016.12.011

    • M.W.D. Cooper, N. Kuganathan, P.A. Burr, M.J.D. Rushton, R.W. Grimes, C.R. Stanek, D.A. Andersson “Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2”, J. Phys.: Conden. Mat. 28 (2016) 405401. doi:10.1088/0953–8984/28/40/405401

    • P. S. Ghosh, A. Arya, G. Dey, N. Kuganathan, R W. Grimes, “A Computational study on superionic behaviour of ThO2”, Phys. Chem. Chem. Phys., (2016). doi:10.1039/C6CP05794B

    • M.W.D. Cooper, N. Kuganathan, P.A. Burr, M.J.D. Rushton, R.W. Grimes, J.A. Turnbull, C.R. Stanek, A.D. Andersson, “Milestone report: The simulation of radiation driven gas diffusion in UO2 at low temperature”, Los Alamos National Laboratory (LANL), LA-UR-16–23474. doi:10.2172/1330173

    • P.S. Ghosh, N. Kuganathan, C.O.T. Galvin, A. Arya, G.K. Dey, B.K. Dutta, R.W. Grimes, “Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides”, J. Nucl. Mater, 479, 112–122. doi:10.1016/j.jnucmat.2016.06.037.

    • N. Kuganathan, P.S Ghosh, R.W Grimes, C.O.T Galvin, A. Arya, B.K Dutta, G.K Dey, “Density Functional Theory Calculations of Defect Formation Energies in ThO2, CeO2 and (Th,Ce)O2 Mixed Oxides”, SMiRT23 Transactions, 2015.

    • Masaaki Kitano, Shinji Kanbara, Yasunori Inoue, Navaratnarajah Kuganathan, Peter V. Sushko, Toshiharu Yokoyama, Michikazu Hara and Hideo Hosono, “Electride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesis ” Nature. Commun., 6 (2015) 6731. doi:10.1038/ncomms7731.

    • Toda, Y., Hirayama, H., Kuganathan, N., Torrisi, A., Sushko, P., & Hosono, H. H. (2014, March). Activation and splitting of carbon dioxide on the surface of an inorganic electride. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (Vol. 247). 1155 16TH ST, NW, WASHINGTON, DC 20036 USA: AMER CHEMICAL SOC.

    • Navaratnarajah Kuganathan, Hideo Hosono, Alexander L. Shluger and Peter. V. Sushko, “Enhanced N2 Dissociation on Ru-Loaded Inorganic Electride”, Journal of the American Chemical Society, 136 (2014) 2219. doi:10.1021/ja410925g

    • Navaratnarajah Kuganathan, Edward Veal, Malcolm L. H. Green, Jennifer C Green and Sofia I. Pascu, “Exploring Pathways for Activation of Carbon Monoxide by Palladium Iminophosphines”, ChemPlusChem, 78 (2013) 1413. doi:10.1002/cplu.201300214

    • Yoshitake Toda, Hiroyuki Hirayama, Navaratnarajah Kuganathan, Antonio Torrisi, Peter V. Sushko, and Hideo Hosono, “Activation and splitting of carbon dioxide on the surface of an inorganic electride material” Nature. Commun, 4 (2013) 2378. doi:10.1038/ncomms3378

    • Craig. A. J. Fisher, Navaratnarajah Kuganathan and M. Saiful Islam. “Defect chemistry and lithium-ion migration in polymorphs of the cathode material Li2MnSiO4” J. Mater. Chem A, 1 (2013) 4207. doi:10.1039/C3TA00111C

    • Sashikesh Ganeshalingam, J. P. Jeyadevan, Navaratnarajah Kuganathan, “Physicochemical Analysis of Pond Water Samples from Selected Areas in Valukkai Aru Drainage Channel, Jaffna, Sri Lanka”, WaterR&D, 2 (2012), 12. ISSN: 2249–2003

    • Elena Bichoutskaia, Zheng Liu, Navaratnarajah Kuganathan, Kazu Suenaga, Ian J. Shannon, and Jeremy Sloan. “High-precision imaging of an encapsulated Lindqvist ion and correlation of its structure and symmetry with quantum chemical calculations” Nanoscale, 4 (2012) 1190. doi:10.1039/C2NR11621A

    • T. Zoberbier, T. W. Chamberlain, J. Biskupek, N. Kuganathan, E. Bichoutskaia, U. Kaiser and A. N. Khlobystov. “Interactions and reactions of transition metal clusters with the interior of single-walled carbon nanotubes imaged at the atomic scale” Journal of the American Chemical Society JACS, 134 (2012) 3073. doi:10.1021/ja208746z

    • J. Sloan, E. Bichoutskaia, Z Liu, N Kuganathan, E Faulques, K Suenaga, I J Shannon, “Aberration corrected imaging of a carbon nanotube encapsulated Lindqvist Ion and correlation with Density Functional Theory” Electron Microscopy and Analysis-Group Conference 2011 (EMAG 2011) Book Series: J. Phys.: Conf. Ser. 371 (2012), 012018. doi:10.1088/1742–6596/371/1/012018

    • Zhiyuan Hu, G. Dan Pantoş, Navaratnarajah Kuganathan, Rory L. Arrowsmith, Robert M. J. Jacobs, Gabriele Kociok-Köhn, Kerstin Jurkschat, Pierre Burgos, Rex M. Tyrrell, Stan W. Botchway, Jeremy K. M. Sanders, Sofia I. Pascu. “Interactions Between Amino Acid‐Tagged Naphthalenediimide and Single Walled Carbon Nanotubes for the Design and Construction of New Bioimaging Probes” Adv.Func.Mater, 22 (2012) 503. doi:10.1002/adfm.201101932

    • Robert Armstrong, Navaratnarajah Kuganathan, M. Saiful Islam and Peter G.Bruce. “Structure and lithium transport pathways in Li2FeSiO4 cathodes for lithium batteries” Journal of the American Chemical Society JACS, 133 (2011) 13031. doi:10.1021/ja2018543

    • Chuvilin, E. Bichoutskaia, M. C. Gimenez-Lopez, T. W. Chamberlain, G. A. Rance, N. Kuganathan, J. Biskupek, U. Kaiser and A. N. Khlobystov, “Self-assembly of a sulphur-terminated graphene nanoribbon within a single-walled carbon nanotube” Nature Materials, 10 (2011) 687. doi:10.1038/nmat3082

    • Navaratnarajah Kuganathan and Sashikesh Ganeshalingam, “Chemical analysis of Datura metel leaves and investigation of the acute toxicity on grasshoppers and red ants” E-J. Chem, 8 (2011) 107. doi:10.1155/2011/714538

    • Navaratnarajah Kuganathan, “Electronic Properties of Graphite and Single Walled Carbon Nanotubes-A DFT Study”, Int. J. Nanotechnology, 3 (2010) 2. https://ispub.com/IJNT/3/2/4023

    • Navaratnarajah Kuganathan “DFT Modelling of Tripeptides (Lysine-Tryptophan-Lysine) Interacting with Single Walled Carbon Nanotubes” E-J. Chem, 7 (2010) 870. doi:10.1155/2010/547219

    • Navaratnarajah Kuganathan, “Density Functional Theory (DFT) modelling of C60 and N@ C60”. Int. J. Nanotechnology, 3 (2009) 1. https://ispub.com/IJNT/3/1/7174

    • Navaratnarajah Kuganathan “Antimony Selenide Crystals Encapsulated within Single Walled Carbon Nanotubes-A DFT Study” E-J. Chem, 6, (2009) S147. doi:10.1155/2009/837807

    • N. Kuganathan and M. S. Islam, “Li2MnSiO4 lithium battery material: atomic-scale study of defects, lithium mobility, and trivalent dopants" Chem. Mater.`, 21 (2009) 5196. doi:10.1021/cm902163k

    • Navaratnarajah Kuganathan and Jennifer C. Green “1D lead iodide crystals encapsulated within single walled carbon nanotubes”, Int. J. Quantum. Chem., 109 (2009) 171. doi:10.1002/qua.21764

    • Navaratnarajah Kuganathan, S. Saminathan & S. Muttukrishna “Toxicity of Datura alba leaf extract to aphids and ants”, Int. J. Toxicology, 5 (2008) 2. https://ispub.com/IJTO/5/2/4014

    • Navaratnarajah Kuganathan and Jennifer C. Green, “Crystal structure of low-dimensional Cu (i) iodide: DFT prediction of cuprophilic interactions”, Chem. Comm., (2008), 2432. doi:10.1039/B804636K

    • Sofia I. Pascu, Navaratnarajah Kuganathan, Lok H. Tong, Robert M. J. Jacobs, Brian T. Chu, Christoph G. Salzmann, Gerard Tobias, Michael Ward, Jennifer C. Green, Malcolm L.H. Green and Jeremy K. M. Sanders “Interactions between tripodal porphyrin hosts and single walled carbon nanotubes: an experimental and theoretical (DFT) account” J. Mater. Chem., 18 (2008) 2781. doi:10.1039/B719494C

    • Navaratnarajah Kuganathan and Jennifer C. Green, “Mercury telluride crystals encapsulated within single walled carbon nanotubes: A density functional study” Int. J. Quantum. Chem., 108 (2008) 797. doi:10.1002/qua.21546

    • Navaratnarajah Kuganathan, Jennifer C. Green and Hans-Jörg, Himmel “Dinitrogen fixation and activation by Ti and Zr atoms, clusters and complexes”, New J.Chem, 30 (2006) 1253. doi:10.1039/B606328D

    PhD Thesis

    • Navaratnarajah Kuganathan, “Electronic Structure Calculations of Filled Nanotubes”, (Inorganic Chemistry Laboratory, Oxford 2008, supervisor: Prof. Jennifer C Green).

    Other Publications

    • Navaratnarajah Kuganathan “Hydrogen Storage: Freedom from the tyranny of Fossil fuels?” ROMOLUS (Wolfson College, Oxford) 2008.
    • Navaratnarajah Kuganathan,”Dorothy Crowfoot Hodgkin and the Crystallography Quest”, http://blue-stocking.org.uk/online journal, issue 4, June 2008.
    • Navaratnarajah Kuganathan “Carbon nanotubes: Small but perfectly formed”. The Owl Journal, issue 14, 18–19, 2008.
    • Navaratnarajah Kuganathan “Datura alba- A medicinal plant with various applications” ROMOLUS (Wolfson College, Oxford) 2007.
    • Mcebisi Ntleki and Navaratnarajah Kuganathan From bucky balls to buckytubes and beyond, ROMOLUS (Wolfson College, Oxford) 2006.