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• 2020

  Electronegativity and doping in Si1-xGex alloys

  Christopoulos, S., Kuganathan, N. & Chroneos, A., 4 May 2020, In: Scientific Reports. 10, 11 p., 7459.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • germanium alloys
  • silicon alloys
  • germanium
  • silicon
  • defects
  10 Downloads (Pure)

• Defects and Calcium Diffusion in Wollastonite

  Nimasha, S., Ganeshalingam, S., Kuganathan, N., Davazoglou, K. & Chroneos, A., 2 Nov 2020, In: chemistry. 2, 4, p. 937-946 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • calcium
  • defects
  • minerals
  • ions
  • interstitials
  3 Downloads (Pure)
• 2019

  Encapsulation of heavy metals by a nanoporous complex oxide 12CaO · 7Al₂ O₃

  Kuganathan, N., Grimes, R. W. & Chroneos, A., 23 Apr 2019, In: Journal of Applied Physics. 125, 16, 9 p., 165103.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • heavy metals
  • density functional theory
  • oxides
  • augmentation
  • energy
  5 Citations (Scopus)

  9 Downloads (Pure)

• Atomistic Simulations of the Defect Chemistry and Self-Diffusion of Li-ion in LiAlO2

  Kuganathan, N., Dark, J., Sgourou, E. N., Panayiotatos, Y. & Chroneos, A., 27 Jul 2019, In: Energies. 12, 15, 10 p., 2895.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Atomistic Simulation
  • Self-diffusion
  • Chemistry
  • Defects
  • Ions
  3 Citations (Scopus)

  15 Downloads (Pure)
• 2020

  Atomic-scale studies of garnet-type Mg3Fe2Si3O12: Defect chemistry, diffusion and dopant properties

  Kuganathan, N. & Chroneos, A., 30 Jul 2020, In: Journal of Power Sources Advances. 3, 7 p., 100016.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • garnets
  • chemistry
  • defects
  • ions
  • structural stability
  4 Downloads (Pure)
• 2019

  Stability of Coinage Metals Interacting with C60

  Kuganathan, N., Srikaran, R. & Chroneos, A., 18 Oct 2019, In: Nanomaterials. 9, 10, p. 1-13 13 p., 1484.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Coinage
  • Encapsulation
  • Metals
  • Atoms
  • Adsorption
  2 Citations (Scopus)

  3 Downloads (Pure)
• 2020

  The Interstitial Carbon–Dioxygen Center in Irradiated Silicon

  Postidi, M., Kuganathan, N., Christopoulos, S., Chroneos, A., Angeletos, T., Sarlis, N. & Londis, C., Nov 2020, In: Crystals. 10, 11, p. 1-11 11 p., 1005.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Silicon
  • interstitials
  • Defects
  • Carbon
  • defects
  1 Downloads (Pure)
• 2019

  Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

  Kuganathan, N. & Chroneos, A., 30 May 2019, In: Nanomaterials. 9, 6, 12 p., 816.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Technetium
  • Oxides
  • Encapsulation
  • Atoms
  • Dimers
  7 Citations (Scopus)

  8 Downloads (Pure)

• Defects, dopants and Li-ion diffusion in Li2SiO3

  Kuganathan, N., Tsoukalas, L. H. & Chroneos, A., 1 Jul 2019, In: Solid State Ionics. 335, p. 61-66 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Ions
  • lithium
  • Defects
  • Vacancies
  20 Citations (Scopus)

  14 Downloads (Pure)

• Defect Chemistry and Li-ion Diffusion in Li₂RuO₃

  Kuganathan, N., Kordatos, A. & Chroneos, A., 24 Jan 2019, In: Scientific Reports. 9, 1, 9 p., 550.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • Ions
  • Ion Exchange
  • Cations
  • Oxidation-Reduction
  17 Citations (Scopus)

  23 Downloads (Pure)
• 2018

  Defect process and lithium diffusion in Li₂TiO₃

  Kuganathan, N., Kordatos, A., Fitzpatrick, M. E., Vovk, R. V. & Chroneos, A., 1 Dec 2018, In: Solid State Ionics. 327, p. 93-98 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Vacancies
  • Lithium
  • lithium
  • Defects
  • defects
  25 Citations (Scopus)
• 2019

  Thermal and diffusional properties of (Th,Np)O2 and (U,Np)O2 mixed oxides

  Ghosh, P. S., Arya, A., Kuganathan, N. & Grimes, R. W., 1 Aug 2019, In: Journal of Nuclear Materials. 521, p. 89-98 10 p.

  Research output: Contribution to journal › Article › peer-review

  • mixed oxides
  • Oxides
  • Thermodynamic properties
  • Oxygen vacancies
  • Thermal conductivity
  1 Citation (Scopus)
• 2018

  Lithium diffusion in Li₅FeO₄

  Kuganathan, N., Iyngaran, P. & Chroneos, A., 11 Apr 2018, In: Scientific Reports. 8, 1, 7 p., 5832.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • Ions
  • Ion Exchange
  • Cations
  • Electrodes
  21 Citations (Scopus)

  11 Downloads (Pure)
• 2020

  Tuning the electronic properties of C12A7 via Sn doping and encapsulation

  Kuganathan, N. & Chroneos, A., Dec 2020, In: Journal of Materials Science: Materials in Electronics. 31, 23, p. 21203-21213 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Electronic properties
  • Encapsulation
  • Doping (additives)
  • Electrons
  • Tuning
  2 Downloads (Pure)

• Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride

  Kuganathan, N., Chroneos, A. & Grimes, R. W., 28 Jul 2020, In: Journal of Applied Physics. 128, 4, p. 1-8 7 p., 045112.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • spent fuels
  • fission products
  • anions
  • nitrides
  • dimers
  2 Downloads (Pure)
• 2019

  Cadmium trapping by C₆₀ and B-, Si-, and N-doped C₆₀

  Kuganathan, N., Selvanantharajah, N., Iyngaran, P., Abiman, P. & Chroneos, A., 7 Feb 2019, In: Journal of Applied Physics. 125, 5, 10 p., 054302.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • heavy metals
  • cadmium
  • trapping
  • hazards
  • health
  3 Citations (Scopus)

  7 Downloads (Pure)

• Mg₆MnO₈ as a Magnesium-Ion Battery Material: Defects, Dopants and Mg-Ion Transport

  Kuganathan, N., Gkanas, E. & Chroneos, A., 21 Aug 2019, In: Energies. 12, 17, 9 p., 3213.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Ion Transport
  • Magnesium
  • Battery
  • Doping (additives)
  • Defects
  5 Citations (Scopus)

  31 Downloads (Pure)

• A Computational Study of Defects, Li-Ion Migration and Dopants in Li2ZnSiO4 Polymorphs

  Perera, D., Ganeshalingam, S., Kuganathan, N. & Chroneos, A., 27 Oct 2019, In: Crystals. 9, 11, 13 p., 563.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Polymorphism
  • Doping (additives)
  • Ions
  • Defects
  • Vacancies
  1 Citation (Scopus)

  5 Downloads (Pure)
• 2016

  Melting behavior of (Th,U)O₂ and (Th,Pu)O₂ mixed oxides

  Ghosh, P. S., Kuganathan, N., Galvin, C. O. T., Arya, A., Dey, G. K., Dutta, B. K. & Grimes, R. W., 1 Oct 2016, In: Journal of Nuclear Materials. 479, p. 112-122 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • mixed oxides
  • Oxides
  • Melting
  • Molecular dynamics
  • melting
  20 Citations (Scopus)

  31 Downloads (Pure)
• 2018

  Helium trapping and clustering in ThO₂

  Kuganathan, N., Ghosh, P. S., Arya, A. & Grimes, R. W., 15 Aug 2018, In: Journal of Nuclear Materials. 507, p. 288-296 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Helium
  • Vacancies
  • Atoms
  • helium
  • Oxygen vacancies
  13 Downloads (Pure)
• 2019

  Na₃V(PO₄)₂ cathode material for Na ion batteries: Defects, dopants and Na diffusion

  Kuganathan, N. & Chroneos, A., Aug 2019, In: Solid State Ionics. 336, p. 75-79 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Sodium-ion batteries
  • Doping (additives)
  • electric batteries
  • Cathodes
  • cathodes
  10 Citations (Scopus)

  5 Downloads (Pure)

• Impact of local composition on the energetics of E-centres in Si1−xGex alloys

  Christopoulos, S., Kuganathan, N. & Chroneos, A., 26 Jul 2019, In: Scientific Reports. 9, 10849 (2019).

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • germanium alloys
  • silicon alloys
  • defects
  • silicon
  • germanium
  2 Citations (Scopus)

  7 Downloads (Pure)

• Defect Chemistry, Sodium Diffusion and Doping Behaviour in NaFeO2 Polymorphs as Cathode Materials for Na-Ion Batteries: A Computational Study

  Kuganathan, N., Kelaidis, N. & Chroneos, A., 4 Oct 2019, In: Materials. 12, 19, 14 p., 3243.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Sodium-ion batteries
  • Polymorphism
  • Doping (additives)
  • electric batteries
  • Sodium
  2 Citations (Scopus)

  12 Downloads (Pure)
• 2018

  Defects, Dopants and Lithium Mobility in Li ₉ v ₃ (P ₂ O ₇ ) ₃ (PO ₄ ) ₂

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 25 May 2018, In: Scientific Reports. 8, 1, 8140.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • lithium
  • defects
  • activation energy
  • lithium batteries
  • chemistry
  18 Citations (Scopus)

  15 Downloads (Pure)
• 2020

  Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 1 Jul 2020, In: AIP Advances. 10, 7, 8 p., 075004.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • garnets
  • transport properties
  • defects
  • ions
  • electric batteries
  4 Downloads (Pure)
• 2019

  Defects, Lithium Mobility and Tetravalent Dopants in the Li3NbO4 Cathode Material

  Kuganathan, N., Kordatos, A., Kelaidis, N. & Chroneos, A., 18 Feb 2019, In: Scientific Reports. 9, 1, 8 p., 2192.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • electric batteries
  • lithium
  • cathodes
  • defects
  • ions
  13 Citations (Scopus)

  45 Downloads (Pure)

• Defects, Lithium Ion Diffusion and Trivalent Dopants in Li2MnO2

  Kuganathan, N., Ganeshalingam, S., Abiman, P. & Chroneos, A., 18 Feb 2019, In: Journal of Jaffna Science Association. 1, 1

  Research output: Contribution to journal › Article › peer-review

  • lithium
  • defects
  • ions
  • activation energy
  • lithium oxides
  3 Downloads (Pure)

• Diffusion and Dopant Activation in Germanium: Insights from Recent Experimental and Theoretical Results

  Sgourou, E. N., Panayiotatos, Y., Vovk, R. V., Kuganathan, N. & Chroneos, A., 15 Jun 2019, In: Applied Sciences. 9, 12, 14 p., 2454.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

  • Germanium
  • Doping (additives)
  • Chemical activation
  • germanium
  • activation
  5 Citations (Scopus)

  9 Downloads (Pure)

• Dinitrogen activation by zirconium dimer loaded C60

  Kuganathan, N., Fossati, P. C. M., Gkanas, E. & Chroneos, A., 31 May 2019, In: AIP Advances. 9, 5, 9 p., 055331.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Zirconium
  • Dimers
  • Molecules
  • dimers
  • Chemical activation
  4 Downloads (Pure)

• Li₃SbO₄ lithium-ion battery material: Defects, lithium ion diffusion and tetravalent dopants

  Kuganathan, N., Kordatos, A., Anurakavan, S., Iyngaran, P. & Chroneos, A., 1 Mar 2019, In: Materials Chemistry and Physics. 225, p. 34-41 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Lithium
  • Lithium-ion batteries
  • electric batteries
  • Ions
  14 Citations (Scopus)

  13 Downloads (Pure)

• The encapsulation selectivity for anionic fission products imparted by an electride

  Kuganathan, N., Chroneos, A. & Grimes, R. W., 20 Sep 2019, In: Scientific Reports. 9, 1, 11 p., 13612.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Fission products
  • Encapsulation
  • Dimers
  • Anions
  • Atoms
  6 Citations (Scopus)

  3 Downloads (Pure)

• Directed Molecular Stacking for Engineered Fluorescent Three-Dimensional Reduced Graphene Oxide and Coronene Frameworks

  Mao, B., Cortezon-Tamarit, F., Ge, H., Kuganathan, N., Mirabello, V., Palomares, F., Köhn, K., Botchway, S. W., Calatayud, D. G. & Pascu, S., Dec 2019, In: ChemistryOpen. 2019, 8, p. 1383-1398 16 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • coronene
  • Graphene oxide
  • Porphyrins
  • Graphite
  • Porosity
  1 Citation (Scopus)

  5 Downloads (Pure)

• Defect, Diffusion and Dopant Properties of NaNiO2: Atomistic Simulation Study

  Kaushalya, R., Iyngaran, P., Kuganathan, N. & Chroneos, A., 12 Aug 2019, In: Energies. 12, 16, 10 p., 3094.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Atomistic Simulation
  • Doping (additives)
  • Defects
  • Vacancy
  • Simulation Study
  8 Citations (Scopus)

  11 Downloads (Pure)

• Defects, dopants and Mg diffusion in MgTiO3

  Kuganathan, N., Iyngaran, P., Vovk, R. & Chroneos, A., 13 Mar 2019, In: Scientific Reports. 9, 1, 9 p., 4394.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • defects
  • magnesium titanates
  • cations
  • wireless communication
  • energy
  22 Citations (Scopus)

  16 Downloads (Pure)
• 2020

  Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

  Kuganathan, N. & Chroneos, A., 26 Mar 2020, In: Energies. 13, 7, 9 p., 1457.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Oxides
  • Encapsulation
  • Lithium
  • Ions
  • Gas
  1 Citation (Scopus)

  7 Downloads (Pure)

• Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

  Kuganathan, N. & Chroneos, A., 19 Aug 2020, In: Surfaces. 3, p. 408-422 15 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • adsorption
  • hydrogen
  • clean energy
  • energy sources
  • density functional theory
  1 Downloads (Pure)
• 2017

  Fluorescence-Lifetime Imaging and Super-Resolution Microscopies Shed Light on the Directed- and Self-Assembly of Functional Porphyrins onto Carbon Nanotubes and Flat Surfaces

  Mao, B., Calatayud, D. G., Mirabello, V., Kuganathan, N., Ge, H., Jacobs, R. M. J., Shepherd, A. M., Ribeiro Martins, J. A., Bernardino De La Serna, J., Hodges, B. J., Botchway, S. W. & Pascu, S. I., 21 Jul 2017, In: Chemistry - A European Journal. 23, 41, p. 9772-9789 18 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Porphyrins
  • Single-walled carbon nanotubes (SWCN)
  • Carbon Nanotubes
  • Self assembly
  • Fluorescence
  6 Citations (Scopus)

  12 Downloads (Pure)
• 2018

  Phase stability, electronic structures and elastic properties of (U,Np)O₂ and (Th,Np)O₂ mixed oxides

  Ghosh, P. S., Kuganathan, N., Arya, A. & Grimes, R. W., 20 Jun 2018, In: Physical Chemistry Chemical Physics. 20, 27, p. 18707-18717 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic structure
  • Phase stability
  • mixed oxides
  • Oxides
  • elastic properties
  5 Citations (Scopus)
• 2016

  A computational study on the superionic behaviour of ThO2

  Ghosh, P. S., Arya, A., Dey, G. K., Kuganathan, N. & Grimes, R. W., 14 Dec 2016, In: Physical Chemistry Chemical Physics. 18, 46, p. 31494-31504 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Phonons
  • Lattice constants
  • Molecular dynamics
  • Density functional theory
  • phonons

• Development of Xe and Kr empirical potentials for CeO₂, ThO₂, UO₂ and PuO₂, combining DFT with high temperature MD

  Cooper, M. W. D., Kuganathan, N., Burr, P. A., Rushton, M. J. D., Grimes, R. W., Stanek, C. R. & Andersson, D. A., 23 Aug 2016, In: Journal of Physics Condensed Matter. 28, 40, 405401.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Density functional theory
  • Cerium oxide
  • Molecular dynamics
  • Actinoid Series Elements
  • density functional theory
  27 Citations (Scopus)
• 2018

  Li2SnO3 as a Cathode Material for Lithium-ion Batteries: Defects, Lithium Ion Diffusion and Dopants

  Kuganathan, N., Kordatos, A. & Chroneos, A., 22 Aug 2018, In: Scientific Reports. 8, 1, 9 p., 12621.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • electric batteries
  • lithium
  • cathodes
  • defects
  • ions
  22 Citations (Scopus)

  43 Downloads (Pure)

• Defects, Dopants and Sodium Mobility in Na₂MnSiO₄

  Kuganathan, N. & Chroneos, A., 1 Dec 2018, In: Scientific Reports. 8, 1, 7 p., 14669.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Sodium
  • Manganese
  • Cations
  • Electrodes
  • Ions
  21 Citations (Scopus)

  8 Downloads (Pure)
• 2019

  Encapsulation of cadmium telluride nanocrystals within single walled carbon nanotubes

  Kuganathan, N. & Chroneos, A., 24 Mar 2019, In: Inorganica Chimica Acta. 488, p. 246-254 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • cadmium telluride
  • Cadmium telluride
  • Nanocrystals
  • Single-walled carbon nanotubes (SWCN)
  • Nanotubes
  3 Citations (Scopus)

  7 Downloads (Pure)

• Defects and dopant properties of Li₃V₂(PO₄)₃

  Kuganathan, N. & Chroneos, A., 23 Jan 2019, In: Scientific Reports. 9, 1, 8 p., 333.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • polyanions
  • Ion Exchange
  • Phosphates
  • Electrodes
  21 Citations (Scopus)

  10 Downloads (Pure)

• Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 4 Sep 2019, In: Materials. 12, 18, p. 1-11 11 p., 2851.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Defects
  • defects
  • Ions
  • Activation energy
  5 Citations (Scopus)

  34 Downloads (Pure)
• 2020

  Defects and Dopants in CaFeSi2O6: classical and DFT simulations

  Kuganathan, N. & Chroneos, A., 10 Mar 2020, In: Energies. 13, 5, 16 p., 1285.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Density Functional
  • Calcium
  • Doping (additives)
  • Defects
  2 Citations (Scopus)

  6 Downloads (Pure)

• A carbon-doped tantalum dioxyfluoride as a superior electron transport material for high performance organic optoelectronics

  Vasilopoulou, M., Mohd Yusoff, A. R. B., Kuganathan, N., Bao, X., Verykios, A., Polydorou, E., Armadorou, K-K., Soultati, A., Papadimitropoulos, G., Irfan Haider, M., Fakharuddin, A., C. Palilis, L., Kennou, S., Chroneos, A., Argitis, P. & Davazogloua, D., Apr 2020, In: Nano Energy. 70, 104508.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Electron Transport
  • Tantalum
  • Oxides
  • Optoelectronic devices
  • Carbon
  1 Citation (Scopus)

  1 Downloads (Pure)

• Encapsulation and substitution of Fe in C12A7 (12CaO⋅ 7Al2O3)

  Kuganathan, N., Gkanas, E. & Chroneos, A., 27 Jan 2020, In: AIP Advances. 10, 1, 7 p., 015242.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Encapsulation
  • Substitution reactions
  • Valence bands
  • Fermi level
  • Spintronics
  3 Citations (Scopus)

  6 Downloads (Pure)

• Structural, defect, transport and dopant properties of AgNbO3

  Kuganathan, N. & Chroneos, A., 1 Sep 2020, In: chemnanomat. 6, 9, p. 1337-1345 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Transport properties
  • Doping (additives)
  • Structural properties
  • Defects
  • Ions
• 2019

  Defect process, dopant behaviour and Li ion mobility in the Li ₂ MnO ₃ cathode material

  Kuganathan, N., Sgourou, E. N., Panayiotatos, Y. & Chroneos, A., 7 Apr 2019, In: Energies. 12, 7, 11 p., 1329.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Doping (additives)
  • Defects
  • Cathodes
  • Ions
  • Lithium
  8 Citations (Scopus)

  11 Downloads (Pure)