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 YURI
F. ZHUKOVSKII (Jurijs
ZUKOVSKIS)
1.
PERSONAL DETAILS
DATE AND PLACE OF BIRTH: February 2, 1949,
Riga, Latvia.
AFFILIATION AND ADDRESS:
Institute of Solid State Physics, the University of Latvia,
8 Kengaraga str., LV-1063 Riga, LATVIA.
PHONE: +371-7187480.
FAX: +371-7132778.
E-MAIL: quantzh@latnet.lv.
2. EDUCATION
1966-75. B.S. + M.S. degrees:
Department of Physics and Mathematics, the University of Latvia, Riga,
Latvia.
1986-92. Ph.D. degree
(Dr. chem.):
Institute of Inorganic Chemistry, Latvian Academy of Sciences, Latvia,
and
Institute of Physics, St. Petersburg State University, Russia.
Advisors: Dr. chem. A.K. Lokenbach (Riga) and
Dr. phys. E.P. Smirnov (St. Petersburg).
Title of the Thesis: "Quantum-chemical study of water
chemisorption on aluminum surface".
3. ACADEMIC AND PROFESSIONAL EXPERIENCE
08.1975-08.1977. Teacher of physics and
mathematics, 67 Secondary School in Riga.
09.1977-04.1980. Engineer, Institute of
Inorganic Chemistry, Latvian Academy of Sciences, Riga
05.1980-06.1986. Junior
research associate, at the same Institute, Riga - Salaspils, and
simultaneously
teacher of physics and mathematics, Riga.
07.1986-12.1993. Research
associate, at the same Institute, Salaspils.
10.1988-04.1989. Visiting scientist, Institute of Physics,
St. Petersburg State University, St. Petersburg, Russia.
01.1994-02.1995. Researcher,
Institute of Inorganic Chemistry, Latvian Academy of Sciences,
Salaspils,
and simultaneously teacher of physics and mathematics, Riga.
Since 03.1995. Senior
researcher, Institute of Solid State Physics, the University of Latvia, Riga.
09.
1995 - 03. 1996. Visiting scientist, Laboratory of Physics,
Helsinki University of Technology, Espoo, Finland.
09.
1996 - 01. 1997.
Visiting scientist, at the same Laboratory, Espoo, Finland.
09. 1997 - 08.
1999. Senior visiting fellow, Centre for Chemical Physics,
University of Western Ontario, London, Ontario, Canada.
01-02.
2000. Visiting scientist,
Centre for Materials Research, University College London, Great Britain.
04-05 and 11. 2000.
Visiting scientist, Materials Chemistry, the Ångström Laboratory,
Uppsala University, Sweden.
06.
2001.
Visiting scientist,
at the same Laboratory, Uppsala, Sweden.
10-11. 2001.
Senior visiting fellow, Centre for Chemical Physics, University of Western Ontario,
London, Ontario, Canada.
03-04.
2002. Visiting scientist,
Chemistry Department, Max Planck Institute for Solid State Research,
Stuttgart, Germany.
06. 2002.
Visiting scientist,
Physics Department, Osnabrück University, Germany.
04. 2003. Visiting
scientist, at the same Department, Osnabrück, Germany.
10-11. 2003.
Visiting scientist, Materials Chemistry, the Ångström Laboratory,
Uppsala University, Sweden.
05. 2004.
Senior visiting fellow, Max Planck Institut for Solid State Research, Stuttgart, Germany.
06. 2004.
Visiting scientist, Physics
Department, Osnabrück University, Germany.
09 .2004.
Visiting scientist, Scientific Research Institute of Chemistry, St.
Petersburg State University, Russia.
02-03 and 06-07.2005. Visiting
fellow, Materials Research Center, Northwestern University, Evanston, Illinois, USA.
09. 2005. Senior visiting fellow,
Max Planck Institut for
Solid State Research,
Stuttgart, Germany.
10. 2005.
Visiting scientist, LNF, Istituto
Nazionale di Fisica Nucleare, Frascati, Italy.
02 and 10. 2006. Senior visiting fellow, Max Planck Institut for Solid State Research, Stuttgart, Germany.
04 and 06-07.2006. Visiting fellow, Materials
Research Center, Northwestern University, Evanston, Illinois, USA.
05 and
11.2006. Visiting scientist, LNF, Istituto Nazionale di Fisica
Nucleare, Frascati, Italy.
09.2006.
Visiting scientist, EC Institute of
Transuranium Elements, Karlsruhe, Germany
12.2006.
Visiting
scientist, Scientific Research Institute of Chemistry, St. Petersburg State University,
Russia.
02 and 05-07. 2007. Visiting fellow, Materials Research
Center, Northwestern University, Evanston, Illinois, USA.
03.2007. Visiting scientist, EC Institute of
Transuranium Elements, Karlsruhe, Germany
03 and 09.2007. Visiting
scientist, Institute of Materials Research (I), Karlsruhe, Germany
09. 2007. Senior
visiting fellow, Max Planck Institut for Solid State Research, Stuttgart, Germany.
10. 2007.
Visiting scientist, LNF, Istituto
Nazionale di Fisica Nucleare, Frascati, Italy.
12.2007.
Visiting scientist, Scientific Research
Institute of Chemistry, St. Petersburg State University,
Russia.
02-03.2008. Senior visiting fellow, Max
Planck Institut for Solid
State Research,
Stuttgart, Germany.
03 and 10.2008 Visiting scientist, Institute of Materials Research (I), Karlsruhe,
Germany
05 and 09.2008. Visiting
fellow, Materials Research Center, Northwestern University, Evanston, Illinois, USA.
06 and
12.2008. Visiting
scientist, Scientific Research Institute of Chemistry, St. Petersburg State University,
Russia.
10. 2008.
Visiting scientist, LNF, Istituto
Nazionale di Fisica Nucleare, Frascati, Italy.
4. MAIN SCIENTIFIC INTERESTS
My scientific activities
in 80s years were mainly concerned with quantum chemical
calculations on various cluster models simultaneously with both working out
and modifying of the corresponding computational code based on semi-empirical
method of Complete Neglect of Differential Overlap, as parameterized by
Boyd-Whitehead (CNDO/BW). In particular, chemisorption of H2O
molecules and their mono- and diatomic fragments on both clean and O-predosed
densely packed surfaces of aluminum single-crystal as well as Aln
microclusters were simulated. For the
first time, the mechanism of low-temperature dissociation of adsorbed
water molecules was described, including formation of the molecular dimer as
an intermediate stage of this process. The same semi-empirical CNDO/BW
method was used later for qualitative simulations of possible structural
transformations in the molecular crystal of yellow arsenic. The corresponding
results were later confirmed using ab
initio Hartree-Fock method, as implemented in CRYSTAL-98 code.
The area of my
scientific interests in 90s was mainly concerned with the
theoretical simulations on both regular and defective bulk and densely packed
surfaces of corundum and magnesium oxide single-crystals, including adsorption
and adhesion processes on these substrates. The corresponding simulations on
their periodic models were performed using calculations of the electronic
properties and total energy surfaces based on first principles formalisms of both Hartree-Fock (HF) method
and Density Functional Theory (DFT), as implemented in CRYSTAL-92, CRYSTAL-95
and CRYSTAL-98 codes, as well as semi-empirical INDO approach
(Intermediate Neglect of Differential Overlap). Potentials and other
parameters calculated by these methods were also used for further kinetic and
thermodynamic simulations of the same processes, including Ag and Cu films
growth on oxide surfaces. DFT CO-LCGTF CRYSTAL calculations (where
crystalline orbitals are constructed as linear combinations of Gaussian-type
functions) were also performed on periodic models of pure Al (bulk and
surface) and O/Al interfaces. For the
first time, two possible mechanisms of the formation of Al2O3
nuclei during the initial stage of the oxidation of Al(111) surface have been
described.
Theoretical
simulations on both regular and defective metal fluorides, nitrides and
oxides (AlN, a-Al2O3,
BaTiO3, BN, LiF, Li2O, MgO, PbTiO3, PbZrO3,
SrTiO3, UN) as well as Y2O3 precipitates in
face centered cubic Fe and carbon (graphene), containing the densely packed
surfaces and nanotubes including their interfaces with several deposited
metals and interconnects (Ag, Cu, Ni and Ti), salts (AgCl) and oxygen are the
main directions of my current
scientific activities. For the corresponding large-scale first principles
and molecular dynamic calculations in parallel regime, there are used both CRYSTAL-06 code (with localized
Gaussian functions) and VASP code
(Vienna ab initio simulation
package) based on plane-wave techniques and allowed atoms to relax into their
instantaneous ground state as well as GULP code. Mechanism of metal
film growth on metal oxide is found to be different on perfect and defective
surfaces: appearance of 3D truncated pyramids is found in the former
case, whereas presence of defects results in formation of 2D uniform
disordered distribution of metal adatoms upon the
oxide substrate. Ab initio atomic and electronic structure calculations,
performed on the Me/LiF and Me/Li2O interfaces (Me = Ag, Cu, Ti),
indicate the validity of the phenomenological model of interfacial Li
storage on the lithium-containing substrates based on the enhanced charge
transfer towards the contacting metal adsorbate. The
atomic and electronic structure, formation energy, and the energy barriers
for migration have been calculated for the single O vacancy point defect (F
center) in cubic PbTiO3, PbZrO3, and SrTiO3 perovskites employing various implementations of DFT
for both bulk as well as TiO2- and ZrO3-terminated
(001) perovskite surfaces. DFT
calculations performed on the models of armchair- and zigzag-type AlN, BN and
C nanotubes (NT) of different diameters have allowed us to analyze how the
chirality and curvature of the NT change its properties as compared to both
bulk phases and their densely packed surfaces. Presence of defects in nanostructures drastically changes
their atomic and electronic structure. One of challenging problems in
nanoelectronics solving currently in the framework of European FP7 (CATHERINE)
project is an adequate atomistic simulation of CNT bundles contacted with the
surface of Ni catalyst including parameters of conductance and resistance for
this interconnect,
5. PUBLICATIONS
195 papers and conference abstracts dealing with the quantum
chemistry.
6. PARTICIPATION AT INTERNATIONAL CONFERENCES
104 oral and poster presentations dealing with the quantum
chemistry were prepared for 77 international conferences, meetings,
seminars and symposiums organized in 25 countries (with 89
published abstracts).
7. LIST
OF PRINCIPAL PUBLICATIONS DEALING WITH QUANTUM CHEMISTRY
1. Yu.F. Zhukovskii, E.A. Kotomin, and D.E. Ellis, A
comparative ab initio study of Cu overlayers on BaTiO3(001)
and MgO(001) substrates. - physica status solidi (b), 2008, 245,
N 5, p. 980-985
2. Yu.F. Zhukovskii, P. Balaya, M. Dolle, E.A.
Kotomin, and J. Maier, Enhanced lithium storage and chemical diffusion in
metal-LiF nanocomposites: Experimental and theoretical results. - Phys.
Rev. B, 2007, 76, N 23, 235414 (p. 1-6).
3. Yu.F. Zhukovskii, E.A. Kotomin, R.A. Evarestov,
and D.E. Ellis, Periodic models in quantum chemical simulations of F
centers in crystalline metal oxides (review). - Intern. J. Quant. Chem.,
2007, 107, N 14, p. 2956-2985.
4. S. Piskunov, A.
Gopeyenko, E.A. Kotomin, Yu.F. Zhukovskii, and D.E. Ellis, Atomic and
electronic structure of perfect and defective PbZrO3 perovskite:
hybrid DFT calculations of cubic and orthorhombic phases. - Comput. Mater.
Sci., 2007, 41, N 2, p. 195-201.
5. Yu.F.
Zhukovskii, N. Pugno, A.I. Popov, C. Balasubramanian, and S. Bellucci,
Influence of F centers on structural and electronic properties of AlN
single-walled nanotubes. - J. Phys.: Cond. Matter, 2007, 19, N
39, 395021 (p. 1-18).
6. E. Heifets, S.
Piskunov, E.A. Kotomin, Yu.F. Zhukovskii, and D.E. Ellis, Electronic
structure and thermodynamic stability of double-layered SrTiO3(001)
surfaces: Ab initio simulations. - Phys. Rev. B, 2007, 75,
N 11, 115417 (p. 1-13).
7. E.A. Kotomin,
Yu.A. Mastrikov, Yu.F. Zhukovskii, P. Van Uffelen, and V.V.
Rondinella, First-principles modelling of defects in advanced nuclear fuels.
- physica status solidi (c), 2007, 4, N 3, p. 1193-1196.
8. Yu.F.
Zhukovskii, A.I. Popov, C. Balasubramanian, and S. Bellucci, “Structural
and electronic properties of single-walled AlN nanotubes of different
chiralities and sizes”. - J. Phys.: Cond. Matter, 2006, 18, N
33, p. S2045-S2054.
9. D. Fuks, E.A.
Kotomin, Yu.F. Zhukovskii, and A.M. Stoneham, Size and shape of
three-dimensional Cu clusters on a MgO(001) substrate: Combined ab initio
and thermodynamic approach. - Phys. Rev. B, 2006, 74, N 11,
115418 (p. 1-6).
10. D. Fuks, Yu.F.
Zhukovskii, E.A. Kotomin, and D.E. Ellis, “Metal film growth on regular
and defective MgO(001) surface: A comparative ab initio simulation and
thermodynamic study”. - Surf. Sci., 2006, 600, N 9, p.
L99-L104.
11. J. Carrasco, F.
Illas, N. Lopez, E.A. Kotomin, Yu.F. Zhukovskii, R.A. Evarestov, Yu.
Mastrikov, S. Piskunov, and J. Maier, “First principles calculations of
atomic and electronic structure of F-center in bulk and on the (001)
surface of SrTiO3”. - Phys. Rev. B, 2006, 73, N 6,
064106 (p. 1-11).
12. Yu.F.
Zhukovskii, P. Balaya, E.A. Kotomin, and J. Maier, “Evidence for interfacial-storage
anomaly in nanocomposites for lithium batteries from first-principles
simulations”. - Phys. Rev. Letters, 2006, 96, N 5, 058302 (p.
1-4).
13. S. Piskunov, Yu.F.
Zhukovskii, E.A. Kotomin, E. Heifets, and D.E. Ellis, “Adsorption of atomic
and molecular oxygen on the SrTiO3(001) surfaces: Predictions by
means of hybrid density functional calculations”. - MRS Proc., 2006,
894, LL08-05 (p. 1-6).
14. Yu.F.
Zhukovskii, E.A. Kotomin, Yu. Mastrikov, and J. Maier, “Ab initio
simulations on AgCl(111) surface and AgCl(111)/a-Al2O3(0001)
interface”. – Comput. Mater. Sci., 2005, 33, NN 1-3, p. 276-281.
15. Yu.F. Zhukovskii, S. Piskunov, E.A. Kotomin, O. Sychev,
and G. Borstel, “Ab initio modeling of copper adhesion on regular
BaTiO3(001) surfaces”. – Microelctronic Eng., 2005, 81,
NN 2-4, p. 467-471.
16. Yu.F.
Zhukovskii, E.A. Kotomin, D. Fuks, S. Dorfman, A.M. Stoneham, and G.
Borstel, “Adhesion trends and growth mode of ultra-thin copper films on MgO”.
– J. Phys.: Cond. Matter, 2004, 16, N 28, p. 4881-4896.
17. Yu.F. Zhukovskii, E.A. Kotomin, and G. Borstel,
“Adsorption of single Ag and Cu atoms on regular and defective MgO(001)
substrates: ab initio study”. – Vacuum, 2004, 74, N 2,
p. 235-240.
18. Yu.F. Zhukovskii, E.A. Kotomin, D. Fuks, and S.
Dorfman, “A comparative study of Ag and Cu adhesion on MgO(001) surface”. - Superlattices and
Microstructures, 2004, 36, NN 1-3, p. 63-72.
19. Yu.F.
Zhukovskii, P.W.M. Jacobs, and M. Causá, “On the mechanism of the interaction
between oxygen and close-packed single-crystal aluminum surfaces”. – J. Phys. Chem. Solids, 2003, 64, N 8,
p. 1317-1331.
20. B. Herschend,
K. Hermansson, M. Alfredsson, Yu.F. Zhukovskii, E.A. Kotomin, and
P.W.M. Jacobs, “Characterization of the metal-ceramic bonding in the
Ag/MgO(100) interface from ab initio calculations”. – J. Phys.
Chem. B, 2003, 107, N 43, p. 11893-11899.
21.
E.A. Kotomin, V.N. Kuzovkov, G. Zvejnieks, Yu.F. Zhukovskii, D. Fuks,
S. Dorfman, and A.M. Stoneham, “The kinetic MC modelling of reversible
pattern formation in initial stages of thin metallic film growth on
crystalline substrates”. – Solid State Commun., 2003, 125, N 9,
p. 463-467.
22. Yu.F. Zhukovskii, E.A. Kotomin, B. Herschend, K. Hermansson,
and P.W.M. Jacobs, “The adhesion properties of the Ag/a-Al2O3(0001)
interface: an ab initio study”. – Surf. Sci., 2002, 513, N 2, p. 343-358.
23. D.
Fuks, S. Dorfman, Yu.F. Zhukovskii, E.A. Kotomin, and A.M. Stoneham, “Theory
of the growth mode for a thin metallic film on an insulating substrate”.
– Surf. Sci., 2002,
499, N 1, p. 24-40.
24.
P.W.M. Jacobs, Yu.F. Zhukovskii, Yu. Mastrikov, and Yu.N. Shunin, Bulk
and surface properties of metallic aluminium: DFT simulations. – Comput. Model. New Technol., 2002,
6, N 1, p. 7-28.
25. Yu.F. Zhukovskii and
R.I. Kalendarev, "Cluster simulations of structural transformations in
yellow arsenic". – J. Mol. Struct. (THEOCHEM), 2001,
544, NN 1-3, p. 111-121.
26. J.T. Devreese, V.M. Fomin,
E.P. Pokatilov, E.A. Kotomin, R. Eglitis, and Yu.F. Zhukovskii,
"Theory of bound polarons in oxide compounds". – Phys. Rev. B, 2001, 63, N 18, 184304 (p.
1-6).
27. Yu.F. Zhukovskii,
E.A. Kotomin, P.W.M. Jacobs, and A.M. Stoneham, "Ab initio modeling
of metal adhesion on oxide surfaces with defects". – Phys.
Rev. Letters, 2000, 84, N 6, p. 1256-1259.
28. Yu.F. Zhukovskii,
E.A. Kotomin, P.W.M. Jacobs, A.M. Stoneham, and J.H. Harding,
"Comparative theoretical study of the Ag/MgO (100) and (110)
interfaces". – Surf. Sci., 1999, 441, N 2/3, p. 373-383.
29. Yu.F. Zhukovskii,
A.A. Sokol, E.A. Kotomin, C.R.A. Catlow, and R.M. Nieminen.
"Semi-empirical supercell simulations of free and bound hole polarons in
a-Al2O3 crystal". – J. Phys.: Condens. Matter, 1997,
9, N 17, p. 3559-3573.
30. A.N. Rodionov, R.I.
Kalendarev, J.A. Eiduss, and Yu.F. Zhukovskii,
"Polymerization of molecular (yellow) arsenic". - J. Mol.
Struct., 1996, 380, p. 257-266.
31. Yu.F. Zhukovskii.
"Quantum chemical investigations of bare Aln clusters". – Latv. J. Chem., 1994, N 5, p. 555-562.
32. Yu.F. Zhukovskii,
E.P. Smirnov, and A.K. Lokenbach, "Quantum chemical study of the
water chemisorption on an aluminum surface (review article, in Russian, with
English and Latvian abstracts) ". – Latv. J. Chem., 1991, N 3, p. 263-289.
33. Yu.F. Zhukovskii,
E.P. Smirnov, and A.K. Lokenbach, "Cluster models of the water monomer
and dimer adsorbed on a partially oxidised aluminium surface". – Russ. J. Phys. Chem., 1991,
65, N 8, p. 1214-1216.
34. Yu.F. Zhukovskii,
E.P. Smirnov, and A.K. Lokenbach, "Quantum-chemical description of the
interaction of water molecules with metallic aluminium. Cluster model of
the surface dimer of water". – Russ. J. Phys. Chem., 1990, 64, N 7, p.
976-979.
35. Yu.F.
Zhukovskii and E.P. Smirnov, "Cluster models
of the chemisorption of atomic hydrogen on an aluminum surface". – Russ. J. Phys. Chem., 1985, 59, N 5, p. 713-716.
Last modified: 15 July 2008
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