Research Profile

Simon Elliott

Biography

Publications

Book Chapters

 YearPublication
(2007)'Models for ALD and MOCVD growth of rare earth oxides'
Elliott, SD (2007) 'Models for ALD and MOCVD growth of rare earth oxides' In: Rare earth oxide thin films - growth, characterization, and applications. Heidelberg: Springer. [DOI] [Details]
(2004)'Simulating the structure and reactivity of oxide surfaces from first principles'
Bates, Simon P and Elliott, Simon D (2004) 'Simulating the structure and reactivity of oxide surfaces from first principles' In: J. Leszczynski (eds). Theoretical and Computational Chemistry Series, vol 15. Amsterdam: Elsevier. [Details]
(2007)'Models for ALD and MOCVD Growth of Rare Earth Oxides'
Elliott, Simon D (2007) 'Models for ALD and MOCVD Growth of Rare Earth Oxides' In: Topics in Applied Physics. Berlin: Springer. [Details]
(2013)'ALD Simulations'
Elliott, S. D (2013) 'ALD Simulations' In: Atomic Layer Deposition for Semiconductors. New York: Springer. [DOI] [Details]

Peer Reviewed Journals

 YearPublication
(1995)'NEW RIGID BACKBONE CONJUGATED ORGANIC POLYMERS WITH LARGE FLUORESCENCE QUANTUM YIELDS'
Davey, A. P. and Elliott, S. and Oconnor, O. and Blau, W. (1995) 'NEW RIGID BACKBONE CONJUGATED ORGANIC POLYMERS WITH LARGE FLUORESCENCE QUANTUM YIELDS'. Journal of the Chemical Society-Chemical Communications, (14):1433-1434   [DOI] [Details]
(2001)'Energetically accessible reconstructions along interstitial rows on the rutile (110) surface'
Elliott, S. D. and Bates, S. P. (2001) 'Energetically accessible reconstructions along interstitial rows on the rutile (110) surface'. Physical Chemistry Chemical Physics, 3 (11):1954-1957   [DOI] [Details]
(2001)'A first principles survey of stoichiometric (1 x 2) reconstructions on the rutile surface'
Elliott, S. D. and Bates, S. P. (2001) 'A first principles survey of stoichiometric (1 x 2) reconstructions on the rutile surface'. Surface Science, 495 (3):211-233   [DOI] [Details]
(2002)'First mixed valence cerium-organic trinuclear cluster Ce-3(OBut)(10)NO3 as a possible molecular switch: synthesis, structure and density functional calculations'
Gun'ko, Y. K. and Elliott, S. D. and Hitchcock, P. B. and Lappert, M. F. (2002) 'First mixed valence cerium-organic trinuclear cluster Ce-3(OBut)(10)NO3 as a possible molecular switch: synthesis, structure and density functional calculations'. Journal of the Chemical Society-Dalton Transactions, (8):1852-1856   [DOI] [Details]
(2002)'Assigning the (1x2) surface reconstruction on reduced rutile by first-principles energetics'
Elliott, S. D. and Bates, S. P. (2002) 'Assigning the (1x2) surface reconstruction on reduced rutile by first-principles energetics'. Physical Review B, 65 (24)   [DOI] [Details]
(2003)'Assignment of the (1 x 2) surface of rutile TiO2(110) from first principles'
Elliott, S. D. and Bates, S. P. (2003) 'Assignment of the (1 x 2) surface of rutile TiO2(110) from first principles'. Physical Review B, 67 (3)   [DOI] [Details]
(2004)'Simulating the atomic layer deposition of alumina from first principles'
Elliott, S. D. and Greer, J. C. (2004) 'Simulating the atomic layer deposition of alumina from first principles'. Journal of Materials Chemistry, 14 (21):3246-3250   [DOI] [Details]
(2004)'Modelling the deposition of high-k dielectric films by first principles'
Elliott, S. D. and Pinto, H. P. (2004) 'Modelling the deposition of high-k dielectric films by first principles'. Journal of Electroceramics, 13 (1-3):117-120   [DOI] [Details]
(2004)'Ab initio study of gamma-Al2O3 surfaces'
Pinto, H. P. and Nieminen, R. M. and Elliott, S. D. (2004) 'Ab initio study of gamma-Al2O3 surfaces'. Physical Review B, 70 (12)   [DOI] [Details]
(2006)'The p-type conduction mechanism in Cu(2)O: a first principles study'
Nolan, Michael and Elliott, Simon D. (2006) 'The p-type conduction mechanism in Cu(2)O: a first principles study'. Physical Chemistry Chemical Physics, 8 (45):5350-5358   [DOI] [Details]
(2006)'Ozone-based atomic layer deposition of alumina from TMA: Growth, morphology, and reaction mechanism'
Elliott, S. D. and Scarel, G. and Wiemer, C. and Fanciulli, M. and Pavia, G. (2006) 'Ozone-based atomic layer deposition of alumina from TMA: Growth, morphology, and reaction mechanism'. Chemistry of Materials, 18 (16):3764-3773   [DOI] [Details]
(2006)'Mechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns'
Pinto, H. P. and Elliott, S. D. (2006) 'Mechanism of the Verwey transition in magnetite: Jahn-Teller distortion and charge ordering patterns'. Journal of Physics-Condensed Matter, 18 (46):10427-10436   [DOI] [Details]
(2007)'Mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium'
Elam, J. W. and Pellin, M. J. and Elliott, S. D. and Zydor, A. and Faia, M. C. and Hupp, J. T. (2007) 'Mechanism for zirconium oxide atomic layer deposition using bis(methylcyclopentadienyl)methoxymethyl zirconium'. Applied Physics Letters, 91 (25)   [DOI] [Details]
(2007)'Atomic scale model interfaces between high-k hafnium silicates and silicon'
Monaghan, S. and Greer, J. C. and Elliott, S. D. (2007) 'Atomic scale model interfaces between high-k hafnium silicates and silicon'. Physical Review B, 75 (24)   [DOI] [Details]
(2007)'Stress in silicon interlayers at the SiO(x)/Ge interface'
O'Callaghan, S. and Monaghan, S. and Elliott, S. D. and Greer, J. C. (2007) 'Stress in silicon interlayers at the SiO(x)/Ge interface'. Applied Physics Letters, 90 (14)   [DOI] [Details]
(2008)'Chiral shells and achiral cores in CdS quantum dots'
Elliott, Simon D. and Moloney, Micheal P. and Gun'ko, Yurii K. (2008) 'Chiral shells and achiral cores in CdS quantum dots'. Nano Letters, 8 (8):2452-2457   [DOI] [Details]
(2008)'Tuning the electronic structure of the transparent conducting oxide Cu(2)O'
Nolan, Michael and Elliott, Simon D. (2008) 'Tuning the electronic structure of the transparent conducting oxide Cu(2)O'. Thin Solid Films, 516 (7):1468-1472   [DOI] [Details]
(2008)'Tuning the transparency of Cu2O with substitutional cation doping'
Nolan, Michael and Elliott, Simon D. (2008) 'Tuning the transparency of Cu2O with substitutional cation doping'. Chemistry of Materials, 20 (17):5522-5531   [DOI] [Details]
(2008)'Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study'
Nolan, Michael and Elliott, Simon D. and Mulley, James S. and Bennett, Roger A. and Basham, Mark and Mulheran, Paul (2008) 'Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study'. Physical Review B, 77 (23)   [DOI] [Details]
(2008)'Orientation of individual C-60 molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations'
Larsson, J. Andreas and Elliott, Simon D. and Greer, James C. and Repp, Jascha and Meyer, Gerhard and Allenspach, Rolf (2008) 'Orientation of individual C-60 molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations'. Physical Review B, 77 (11)   [DOI] [Details]
(2008)'Deposition of ZrO(2) and HfO(2) thin films by liquid injection MOCVD and ALD using ansa-metallocene zirconium and hafnium precursors'
Black, Kate and Aspinall, Helen C. and Jones, Anthony C. and Przybylak, Katarzyna and Bacsa, John and Chalker, Paul R. and Taylor, Stephen and Zhao, Ce Zhou and Elliott, Simon D. and Zydor, Aleksandra and Heys, Peter N. (2008) 'Deposition of ZrO(2) and HfO(2) thin films by liquid injection MOCVD and ALD using ansa-metallocene zirconium and hafnium precursors'. Journal of Materials Chemistry, 18 (38):4561-4571   [DOI] [Details]
(2009)'Non-stoichiometric oxide and metal interfaces and reactions'
Bennett, R. A. and Mulley, J. S. and Basham, M. and Nolan, M. and Elliott, S. D. and Mulheran, P. A. (2009) 'Non-stoichiometric oxide and metal interfaces and reactions'. Applied Physics a-Materials Science & Processing, 96 (3):543-548   [DOI] [Details]
(2010)'Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals'
Elliott, Simon D. (2010) 'Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals'. Langmuir, 26 (12):9179-9182   [DOI] [Details]
(2010)'Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors'
Nolan, Michael and Elliott, Simon D. (2010) 'Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors'. Chemistry of Materials, 22 (1):117-129   [DOI] [Details]
(2010)'Thermal Stability of Precursors for Atomic Layer Deposition of TiO2, ZrO2, and HfO2: An Ab Initio Study of alpha-Hydrogen Abstraction in Bis-cyclopentadienyl Dimethyl Complexes'
Zydor, Aleksandra and Elliott, Simon D. (2010) 'Thermal Stability of Precursors for Atomic Layer Deposition of TiO2, ZrO2, and HfO2: An Ab Initio Study of alpha-Hydrogen Abstraction in Bis-cyclopentadienyl Dimethyl Complexes'. Journal of Physical Chemistry A, 114 (4):1879-1886   [DOI] [Details]
(2011)'Native defects in hexagonal beta-Si3N4 studied using density functional theory calculations'
Grillo, Maria-Elena and Elliott, Simon D. (2011) 'Native defects in hexagonal beta-Si3N4 studied using density functional theory calculations'. Physical Review B, 83 (8)   [DOI] [Details]
(2011)'Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles'
Elliott, S. D. and Greer, J. C. (2011) 'Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles'. Applied Physics Letters, 98 (8)   [DOI] [Details]
(2014)'Decomposition of Metal Alkylamides, Alkyls, and Halides at Reducible Oxide Surfaces: Mechanism of ‘Clean-up’During Atomic Layer Deposition of Dielectrics onto III--V Substrates'
Klejna, Sylwia and Elliott, Simon D (2014) 'Decomposition of Metal Alkylamides, Alkyls, and Halides at Reducible Oxide Surfaces: Mechanism of ‘Clean-up’During Atomic Layer Deposition of Dielectrics onto III--V Substrates'. Chemistry of Materials, 26 (7):2427-2437 [DOI] [CORA Link] [Details]
(2014)'Studying chemical vapor deposition processes with theoretical chemistry'
Pedersen, Henrik and Elliott, Simon D (2014) 'Studying chemical vapor deposition processes with theoretical chemistry'. Theoretical Chemistry Accounts, 133 (5):1476-1486 [DOI] [CORA Link] [Details]
(2014)'Effect of Reaction Mechanism on Precursor Exposure Time in Atomic Layer Deposition of Silicon Oxide and Silicon Nitride'
Murray, Ciaran A and Elliott, Simon D and Hausmann, Dennis and Henri, Jon and LaVoie, Adrien (2014) 'Effect of Reaction Mechanism on Precursor Exposure Time in Atomic Layer Deposition of Silicon Oxide and Silicon Nitride'. Acs Applied Materials & Interfaces, 6 (13):10534-10541 [DOI] [CORA Link] [Details]
(2014)'Copper reduction and atomic layer deposition by oxidative decomposition of formate by hydrazine'
Dey, Gangotri and Elliott, Simon D (2014) 'Copper reduction and atomic layer deposition by oxidative decomposition of formate by hydrazine'. RSC Advances, 4 (65):34448-34453 [DOI] [CORA Link] [Details]
(2014)'First-Principles Investigation of C--H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru (0001)'
Ande, Chaitanya Krishna and Elliott, Simon D and Kessels, Wilhelmus MM (2014) 'First-Principles Investigation of C--H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru (0001)'. Journal of Physical Chemistry C, 118 (46):26683-26694 [DOI] [Details]
(2014)'Reductive Elimination of Hypersilyl Halides from Zinc (II) Complexes. Implications for Electropositive Metal Thin Film Growth'
Sirimanne, Chatu T and Kerrigan, Marissa M and Martin, Philip D and Kanjolia, Ravindra K and Elliott, Simon D and Winter, Charles H (2014) 'Reductive Elimination of Hypersilyl Halides from Zinc (II) Complexes. Implications for Electropositive Metal Thin Film Growth'. Inorganic Chemistry, [DOI] [CORA Link] [Details]
(2000)'Auto-ionised products from the reaction of sodium clusters with dioxygen: Theory and experiment'
S. D. Elliott, R. Ahlrichs, O. Hampe and M. M. Kappes (2000) 'Auto-ionised products from the reaction of sodium clusters with dioxygen: Theory and experiment'. Physical Chemistry Chemical Physics, 2 [Details]
(2014)'Reduction mechanisms of the CuO (111) surface through surface oxygen vacancy formation and hydrogen adsorption'
Maimaiti, Yasheng and Nolan, Michael and Elliott, Simon D (2014) 'Reduction mechanisms of the CuO (111) surface through surface oxygen vacancy formation and hydrogen adsorption'. Physical Chemistry Chemical Physics, 16 (7):3036-3046 [DOI] [CORA Link] [Details]
(2013)'Multiple proton diffusion and film densification in atomic layer deposition modeled by density functional theory'
Shirazi, Mahdi and Elliott, Simon D (2013) 'Multiple proton diffusion and film densification in atomic layer deposition modeled by density functional theory'. Chemistry of Materials, 25 (6):878-889 [DOI] [CORA Link] [Details]
(2013)'Deposition of copper by plasma-enhanced atomic layer deposition using a novel N-heterocyclic carbene precursor'
Coyle, Jason P and Dey, Gangotri and Sirianni, Eric R and Kemell, Marianna L and Yap, Glenn PA and Ritala, Mikko and Leskela¨, Markku and Elliott, Simon D and Barry, Sean T (2013) 'Deposition of copper by plasma-enhanced atomic layer deposition using a novel N-heterocyclic carbene precursor'. Chemistry of Materials, 25 (7):1132-1138 [DOI] [Details]
(2010)'Correction to Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals'
Elliott, Simon D (2010) 'Correction to Mechanism, Products, and Growth Rate of Atomic Layer Deposition of Noble Metals'. Langmuir, 26 (15):13020-13020 [Details]
(2000)'Electronic shell structure in monoxides and dioxides of sodium'
Elliott, Simon D and Ahlrichs, Reinhart (2000) 'Electronic shell structure in monoxides and dioxides of sodium'. Physical Chemistry Chemical Physics, 2 (3):313-318 [Details]
(1998)'Quantum chemistry: Large molecules—small computers'
Ahlrichs, Reinhart and Elliott, Simon D and Huniar, Uwe (1998) 'Quantum chemistry: Large molecules—small computers'. Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics, 102 (6):795-804 [Details]
(1999)'Clusters of aluminium, a density functional study'
Ahlrichs, Reinhart and Elliott, Simon D (1999) 'Clusters of aluminium, a density functional study'. Physical Chemistry Chemical Physics, 1 (1):13-21 [Details]
(2014)'Atomistic Kinetic Monte-Carlo Study of Atomic Layer Deposition Derived from Density Functional Theory'
M. Shirazi and S. D. Elliott (2014) 'Atomistic Kinetic Monte-Carlo Study of Atomic Layer Deposition Derived from Density Functional Theory'. Journal of computational chemistry, 35 :244-249 [DOI] [Details]
(2013)'First-principles study of oxygen and aluminum defects in beta-Si3N4: Compensation and charge trapping'
M. E. Grillo, S. D. Elliott, J. Rodriguez, R. Anez, D. Santiago Coll, A. Suhane, L. Breuil, A. Arreghini, R. Degraeve, A. Shariq, V. Beyer, M. Czernohorsky (2013) 'First-principles study of oxygen and aluminum defects in beta-Si3N4: Compensation and charge trapping'. Computational Materials Science, 81 :178-183 [DOI] [Details]
(2013)'Modeling of Precursors for Atomic Layer Deposition of Magnesium and Calcium Oxide'
Kazadojev, Ivan and Otway, David J. and Elliott, Simon D. (2013) 'Modeling of Precursors for Atomic Layer Deposition of Magnesium and Calcium Oxide'. Chemical Vapour Deposition, 19 (4-6):117-124 [DOI] [Details]
(2005)'Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale'
Monaghan, S,Greer, JC,Elliott, SD (2005) 'Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale'. Journal of Applied Physics, 97 [DOI] [Details]
(2012)'Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces'
Lamagna, Luca and Wiemer, Claudia and Perego, Michele and Spiga, Sabina and Rodriguez, Jesus and Coll, David Santiago and Grillo, Maria Elena and Klejna, Sylwia and Elliott, Simon D. (2012) 'Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces'. Chemistry of Materials, 24 (6):1080-1090   [DOI] [Details]
(2012)'First-Principles Modeling of the Clean-Up of Native Oxides during Atomic Layer Deposition onto III-V Substrates'
Klejna, Sylwia and Elliott, Simon D. (2012) 'First-Principles Modeling of the Clean-Up of Native Oxides during Atomic Layer Deposition onto III-V Substrates'. Journal of Physical Chemistry C, 116 (1):643-654   [DOI] [Details]
(2012)'Atomic-scale simulation of ALD chemistry'
Elliott, Simon D. (2012) 'Atomic-scale simulation of ALD chemistry'. Semiconductor Science and Technology, 27 (7)   [DOI] [CORA Link] [Details]
(2012)'Mechanism for the Atomic Layer Deposition of Copper Using Diethylzinc as the Reducing Agent: A Density Functional Theory Study Using Gas-Phase Molecules as a Model'
Dey, Gangotri and Elliott, Simon D. (2012) 'Mechanism for the Atomic Layer Deposition of Copper Using Diethylzinc as the Reducing Agent: A Density Functional Theory Study Using Gas-Phase Molecules as a Model'. Journal of Physical Chemistry A, 116 (35):8893-8901   [DOI] [Details]
(2012)'First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor'
Zydor, Aleksandra and Kessler, Vadim G. and Elliott, Simon D. (2012) 'First principles simulation of reaction steps in the atomic layer deposition of titania: dependence of growth on Lewis acidity of titanocene precursor'. Physical Chemistry Chemical Physics, 14 (22):7954-7964   [DOI] [Details]
(2013)'TEMAZ/O-3 atomic layer deposition process with doubled growth rate and optimized interface properties in metal-insulator-metal capacitors'
Weinreich, Wenke and Tauchnitz, Tina and Polakowski, Patrick and Drescher, Maximilian and Riedel, Stefan and Sundqvist, Jonas and Seidel, Konrad and Shirazi, Mahdi and Elliott, Simon D. and Ohsiek, Susanne and Erben, Elke and Trui, Bernhard (2013) 'TEMAZ/O-3 atomic layer deposition process with doubled growth rate and optimized interface properties in metal-insulator-metal capacitors'. Journal of Vacuum Science & Technology A, 31 (1)   [DOI] [Details]
(2005)'Predictive process design: a theoretical model of atomic layer deposition'
Elliott, SD (2005) 'Predictive process design: a theoretical model of atomic layer deposition'. Computational Materials Science, 33 :20-25 [DOI] [Details]
(2007)'Improving ALD growth rate via ligand basicity: Quantum chemical calculations on lanthanum precursors'
Elliott, SD (2007) 'Improving ALD growth rate via ligand basicity: Quantum chemical calculations on lanthanum precursors'. Surface & Coatings Technology, 201 :9076-9081 [DOI] [Details]
(2007)'Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies'
Modreanu, M,Nolan, M,Elliott, SD,Durand, O,Servet, B,Garry, G,Gehan, H,Huyberechts, G,Papadopoulou, EL,Androulidaki, M,Aperathitis, E (2007) 'Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies'. Thin Solid Films, 515 :8624-8631 [DOI] [Details]
(1998)'An ab initio Study of the Monoxides and Dioxides of Sodium'
S. D. Elliott and R. Ahlrichs (1998) 'An ab initio Study of the Monoxides and Dioxides of Sodium'. Journal of Chemical Physics, 109 [Details]
(2011)'TiCp*(OMe)(3) versus Ti(OMe)(4) in Atomic Layer Deposition of TiO2 with Water-Ab Initio Modelling of Atomic Layer Deposition Surface Reactions'
Zydor, A,Elliott, SD (2011) 'TiCp*(OMe)(3) versus Ti(OMe)(4) in Atomic Layer Deposition of TiO2 with Water-Ab Initio Modelling of Atomic Layer Deposition Surface Reactions'. Journal of Nanoscience and Nanotechnology, 11 :8089-8093 [DOI] [Details]
(2011)'Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models'
Klejna, S,Elliott, SD (2011) 'Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models'. Journal of Nanoscience and Nanotechnology, 11 :8246-8250 [DOI] [Details]

Professional Activities

Professional Associations

 AssociationFunctionFrom / To
Project Management Institute Project Management Professional/
Royal Society of Chemistry Member/

Patents

 Patent NumberTitleGranted
US 20120049134Material for Manufacturing Targets for Physical Vapor Deposition of P-Type Transparent Conductive Films 01-MAR-12

Outreach Activities

 Description

  • Scientific director of outreach and public engagement at Tyndall National Institute (2013-date);
  • Live TV commentary for visit by Queen Elizabeth II to Cork (RTÉ);
  • Discovery exhibition demonstrator (2008-2014);
  • podcast (scibernia);
  • RDS bursary for schools module on symmetry delivered at Cork City Library; 
  • SFI Discover funding for Cork MakerDojo (2015-6);
  • Famelab participant (2013) and organiser of Munster heat (2014-date);
  • Pint of Science Cork organizer (2014);
  • Animation of ALD (>16,000 views);
  • SmartFutures trainer;
  • Deliver training workshops on science communication.

Teaching Activities

Recent Postgraduates

 Graduation YearStudent NameInstitutionDegree TypeThesis Title
2013Klejna Sylwia University College CorkPHD
2013Zydor Aleksandra University College CorkPHD
2014Kazadojev Ivan University College CorkPHD
2014Shirazi Mahdi University College CorkPHD
2007Monaghan Scott University College CorkPHD
2007Pinto Henry University College CorkPHD

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University College Cork

Coláiste na hOllscoile Corcaigh

College Road, Cork T12 K8AF

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