Titulacions / Academic Training.

Linies de Recerca / Research Topics.

Publicacions / Publications.


TITULACIONS / ACADEMIC TRAINING.

Llicenciat en Ciencies Químiques.
Facultat de Química de Tarragona.
Universitat de Barcelona. Juny 1986.

Tesi de Llicenciatura.
Facultat de Química de Tarragona.
Universitat de Barcelona. Abril 1988.

Doctor en Ciencies Químiques.
Facultat de Química de Tarragona.
Universitat Rovira i Virgili. Tarragona. Febrer 1993.

LINIES DE RECERCA / RESEARCH TOPICS.

1. Chemisorption and heterogeneous catalysis.
We study from a thoretical point of view, using quantum chemistry, the interaction of atoms and molecules on metals, semiconductors and oxides as a relevant step of heterogeneous catalysis. We focus on the physical basis of the phenomena analyzing the wavefunction of the system. Surfaces are usually represented by using cluster models.

2. Spectroscopy of adsorbates.
Related to the previous point, we analyze infrarred and XPS spectra of adsorbates.

3. Chemisorption and electrochemistry.
Several interesting elecrochemistry systems are studied. In particular, the effect of internal and external effects on the chemisorptive properties are considered (metal face, bimetallics, coverage, coadsorption, extern electric field, etc)

4. Electronic properties of bulk and surfaces.
Magnetic properties of perovskites, ionicity of oxides have been studied by using band theory or cluster models embedded in their proper Madelung field.

5. Theoretical methods to study materials:
Valence bond, embedding techniques, atomic charge determination, have been developed.

PUBLICACIONS / PUBLICATIONS.



Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100).
D. Curulla, A. Clotet, J.M. Ricart and F. Illas,
Electrochim. Acta, 000(1999)000.
Ab initio cluster model study of the chemisorption of CO on low-index platinum surfaces.
D. Curulla, A. Clotet, J.M. Ricart and F. Illas,
J. Phys. Chem. B, 103(1999)5246-5255.
Ab Initio cluster model comparative study of atomic oxygen and sulfur chemisorption on Pt(111) surfaces. Relevance to heterogeneous catalysis.
J.M. Ricart, A. Clotet, and F. Illas,
Catalysis Today, 50(1999)613-620.
Bonding of vinylidene on Pd(111).
A. Clotet, J.M. Ricart and G.Pacchioni,
J.Mol.Structure (Theochem), 458(1999)123-129.
Electric field effects on the vibrational frequency and bonding mechanism of CO on Pt(111).
F.Illas, F. Mele, D. Curulla, A. Clotet and J.M. Ricart,
Electrochim. Acta, 44(1998)1213-1220.
The interaction of CO and NO with PdCu(111) surfaces.
F. Illas, N. Lopez, J.M. Ricart, A. Clotet, J.C. Conesa and M. Fernandez-Garcia,
J. Phys. Chem. B, 102(1998)8017-8023.
Study of the heterometallic bond nature in PdCu(111) surfaces.
M. Fernandez-Garcial, J.C. Conesa, A. Clotet, J.M. Ricart, N. Lopez and F.Illas,
J. Phys. Chem., 102(1998)141-147.
Bonding of atomic S to Pt(111) from ab initio explicitly correlated cluster model wavefunctions.
F. Illas, J.M. Ricart and A. Clotet,
J. Phys. Chem., 101 (1997) 9732.
Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters.
P.S. Bagus, A. Clotet, D. Curulla, F. Illas and J.M. Ricart,
J.Molecular Catalysis A: Chemical, 119 (1997) 3-10.
Consequences of chemical bonding on the adiabaticity of gas-surface reactions,
F. Illas, J. Rubio, C. Sousa, A. Povill, S. Zurita, M. Fernández-García, J.M. Ricart, A. Clotet and J. Casanovas,
J.Molecular Structure (Theochem), 371 (1996) 257.
Physical mechanisms responsible for core-level shifts of alkali metals adsorbed on Si(111),
A. Clotet, J.M. Ricart and F. Illas,
Surf. Science, 364 (1996) 89.
Acetylene on Cu and Pd(111) surfaces: a comparative theroretical study of bonding mechanism, adsorption sites, and vibrational spectra,
A. Clotet and G. Pacchioni,
Surf. Science, 346 (1995) 91.
On the performance of correlation functionals in ab initio chemisorption cluster model calculations: Alkali metals on Si (111),
A. Clotet, J.M. Ricart, J.Rubio, F.Illas E.San Fabián and F.Moscardó,
Phys.Rev.B., 52 (1995) 11998.
Nature of bonding of alkali metals to Si(111),
A. Clotet, J.M. Ricart, J. Rubio and F. Illas,
Phys.Rev.B, 51 (1995) 1581.
A theoretical study of the adsorption and reaction of SO2 at surface and step sites of the MgO(100) surface,
G. Pacchioni, A. Clotet and J.M. Ricart,
Surf. Science, 315 (1994) 337.
Atomic chemisorption on Cu(110) and Ag(110): an ab inito study,
J.M. Ricart, J.Torras, A. Clotet and J. Sueiras,
Surf. Science, 301 (1994) 89.
The analysis of the chemisorption bond from uncorrelated and correlated cluster model calculations,
J.M. Ricart, A. Clotet, F. Illas and J. Rubio,
J. Chem. Phys., 100 (1994) 1988.
Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum,
A. Clotet, J.M. Ricart, C. Sousa and F. Illas,
J.Electron Spectroscopy and Related Phenomena, 69 (1994) 65-71.
The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunction,
A. Clotet, J.M. Ricart, J. Rubio and F. Illas,
Chem. Phys., 177 (1993) 61-67.
The effect of dynamical correlation on the valence wavefunction of molecules: dressed complete active space self-consistent field calculations,
A. Clotet, J.P. Daudey, J.P. Malrieu, J. Rubio and F. Spiegelmann,
Chem. Phys., 147 (1990) 293-307.
Molecular structure and vibrational frequencies of AlxOy (x=1,2; y <=3) derived from ab initio calculations,
J. Masip, A. Clotet, J.M. Ricart, F. Illas and J. Rubio,
Chem. Phys. Lett., 144 (1988) 373-377.
On the inversion barriers of group 15 tricoordinate hydrides and halides: an ab initio study using analytical gradients,
A. Clotet, J. Rubio and F. Illas,
J.Molecular Structure (Theochem), 164 (1988) 351-361.