association euratom comenius university - aecu current status in association-cu quantum chemical...
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Association EURATOM Comenius
University - AECU
Current status in Association-
CUQuantum chemical modelling of plasma-wall interactions
Institutions & working groups
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 2
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
Tasks: Physics & Underlying Technol.
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 3
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
Be-W-H modelling
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 4
DFT calculations of WnHm structures
Determination of parameters for the analytic PES bond order type: 10-parameter adjustable BOP potential for W-H
Be-H calculations, Be5Hn - Ionization cross sections for Binary Encounter-Bethe (BEB) model
Be-W-H potentials in progress
Bex-Hy modelling
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 5Incident electron energy [eV]
Ion
izati
on
cro
ss s
ect
ion
s [Å
2]
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 6
Überarbeitet fährt der Skoda Superb ins Modelljahr 2007, zu haben ab einem Einstiegspreis von € 21.990,-
2008/2009 results• IO and WC: CC dipole moments & polarizabilites
and CASPT2 spectra (Re, we, Te, ... )
• Interactions within the cluster model WnCmHx
+
• Beryllium clusters
n
7Quantum chemical modelling PWIEU-PWI, Warsaw 4-6/11
n
Spectroscopic properties
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 8
state Re (Å) ωe (cm-1) ωexe (cm-1) Te (eV)
LARGE contraction
X3 1.7075 988.5 6.7 05 1.7458 1009.1 4.0 0.386
two-point extrapolation of energies
X3 1.7105 980.1 6.0 0 5 1.7483 1004.6 4.1 0.384
MRCI/RECP, ref. [J. Chem. Phys. 112 (2000) 7425. ]
X3 1.727 977.5 - 0
5 1.783 962.1 - 0.189
experiment, [J. Chem. Phys. 116 (2002) 993.]
X3 1.7135 983 11 -
Electric properties
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 9
Electric properties
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 10
2009/2010: WC slab
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 11
Tungsten
Carbon
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 12
a
l
b c d
e f g h
i jk
mn o
WC dimers
W2C2(C2v)...H+ scan (from top)
0
100
200
300
400
500
0.5 1 1.5 2 2.5 3 3.5 4 4.5
R (A)
E (
kJ/m
ol)
scf
mp2
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
Acknowledgement
EU-PWI, Warsaw 4-6/11 Quantum chemical modelling PWI 14
This work was supported by
1.Slovak R&D Agency, (grant APVV-20-018405)2.Slovak Grant Agency VEGA (grant 1/0428/093.EUROATOM, contract No. N° FU07-CT-2007-00051
Computational support from the
Centre of Excellence program of the Slovak Academy of Sciences (COMCHEM, Contract no. II/1/2007)