Association EURATOM Comenius University - AECU Current status in Association-CU Quantum chemical...

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)