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Association EURATOM Comenius University - AECU Current status in Association-CU Quantum chemical modelling of plasma-wall interactions.

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Presentation on theme: "Association EURATOM Comenius University - AECU Current status in Association-CU Quantum chemical modelling of plasma-wall interactions."— Presentation transcript:

1 Association EURATOM Comenius University - AECU Current status in Association-CU Quantum chemical modelling of plasma-wall interactions

2 Institutions & working groups EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI2 1.Comenius University Depts.: Exper. Phys.; Promo/Info Group (PIG) Chem. Phys.; Phys.&Theoret. Chem. 2.Slovak Technical University Dept. Nuclear Phys. & Tech. Institute of Materials (Trnava) 3.Slovak Academy of Sciences Institute of Electrical Engineering

3 Tasks: Physics & Underlying Technol. EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI3 1.Comenius University P: Materials modelling P: Understanding of plasma characteristics el. impact ionization, x-ed mol. beams, mass spectrometry P: Science popularisation on line 2.Slovak Technical University UT: Analysis of the vacancy type defects… 3.Slovak Academy of Sciences P: Development of plasma auxiliary systems UT: Development of HT superconductors for DEMO

4 Be-W-H modelling EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI4 DFT calculations of W n H m structures Determination of parameters for the analytic PES bond order type: 10-parameter adjustable BOP potential for W-H Be-H calculations, Be 5 H n - Ionization cross sections for Binary Encounter-Bethe (BEB) model Be-W-H potentials in progress

5 Be x -H y modelling EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI5 Incident electron energy [eV] Ionization cross sections [Å 2 ]

6 EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI6 Überarbeitet fährt der Skoda Superb ins Modelljahr 2007, zu haben ab einem Einstiegspreis von ,-

7 2008/2009 results IO and WC: CC dipole moments & polarizabilites and CASPT2 spectra (R e, w e, T e,... ) Interactions within the cluster model W n C m H x + Beryllium clusters n 7Quantum chemical modelling PWIEU-PWI, Warsaw 4-6/11 n

8 Spectroscopic properties EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI8 stateR e (Å)ω e (cm-1)ω e x e (cm-1)T e (eV) LARGE contraction X two-point extrapolation of energies X MRCI/RECP, ref. [J. Chem. Phys. 112 (2000) ] X experiment, [J. Chem. Phys. 116 (2002) 993.] X

9 Electric properties EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI9

10 Electric properties EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI10

11 2009/2010: WC slab EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI11 Tungsten Carbon

12 EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI12 a l b c d e f g h i j k m n o WC dimers

13 2010 Activities in PWI Modelling Å –to- nm scale 13 1.Structure and properties of WC, BeC, BeH, CsH and Be-W-H clusters with the goal to refine the respective model potentials 2. WC slab using ab initio (on the fly) molecular dynamics 3.Molecular dynamics of tungsten hydrogen clusters (Re 1) 4.Chemical sputtering & e-impact Quantum chemical modelling PWIEU-PWI, Warsaw 4-6/11

14 Acknowledgement EU-PWI, Warsaw 4-6/11Quantum chemical modelling PWI14 This work was supported by 1.Slovak R&D Agency, (grant APVV ) 2.Slovak Grant Agency VEGA (grant 1/0428/09 3.EUROATOM, contract No. N° FU07-CT Computational support from the Centre of Excellence program of the Slovak Academy of Sciences (COMCHEM, Contract no. II/1/2007)


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