VIBRATIONAL PHENOMENA AND INTERACTIONS IN CONDENSED MATTER
Main researcher
: FURIĆ, KREŠIMIR (12661) Assistants
LUGOMER, STJEPAN (58170)
KIRIN, DAVOR (20941)
PAVLOVIĆ, MILICA (35666)
VOLOVŠEK, VESNA (79566)
BARANOVIĆ, GORAN (2046)
KUČAR, JASNA (4381)
IVANDA, MILE (135746)
COLOMBO, LIDIJA (7033)
BISTRIČIĆ, LAHORIJA (95665)
MOHAČEK, VLASTA (160404)
BILALBEGOVIĆ, GORANKA (300103)
SEKULIĆ, ANDREJA (900863)
Type of research: basic Duration from: 01/01/91. to 12/31/93. Papers on project (total): 129
Papers on project quoted in Current Contents: 57
Institution name: Institut "Ruđer Bošković", Zagreb (98) Department/Institute: Department of Physics, Molecular Physics Laboratory Address: Bijenička cesta 54, P.P. 1016 City: 10000 - Zagreb, Croatia
Communication
Phone: 385 (01) 4561-020
Fax: 385 (01) 434-467
E-mail: KFURIC@OLIMP.IRB.HR
Summary: The subject of this project touches several fields of
physics which are close to chemistry, such as molecular sciences, solid
state physics and material science. The basic experimental and
computational methods are mostly vibrational and spectroscopic. Using
Raman and infrared spectroscopy the state of the matter is studied in all
phases in dependence on some external parameter (temperature, pressure or
concentration). Special attention is paid to phase transitions and to
atom-atom interactions which result with strongly anharmonic
functions/surfaces. The effects of the laser beam-material interactions
are investigated up to the breakdown of surfaces, especially in the case
of metals and amorphous semiconductors. We are using molecular dynamics
computer simulation methods to investigate structural, dynamical and
electronic properties of metal surfaces. The published articles are in a
domain of fundamental research, but offer the possibility of development
and application.
Research goals: Scientific activity within this project is
partly acontinuation of the research of molecular dynamics in
solid,liquid and gaseous phases. Using vibrational spectroscopy methodsas
a primary tool some small molecules, benzene derivatives andcarboxylic
acids, have been studied. At the same time thecalculations which give us
the deeper insight of both inter- and intra-molecular interactions have
been performed. Stronganharmonical vibrations, e.g. the case of hindered
rotation or inversion in a double-well potential, are recognised and
extracted out of the complete spectra, and are extensively studied.
The comparative analysis of benzophenone and some parasubstituted
derivatives has led to the recognition of the influence of substituted
atom on the characteristical ring vibrations. The phase transitions have
been investigated invarious halogenated benzophenone crystals. The
commensurate-incommensurate phase transition has been observed as a
function of pressure and temperature and treated in the crystal of
ammonium oxalate semihydrate. Low frequency modes, i.e. the lattice
vibrations have been investigated in cytosine monohydrate crystal. In
dicyclopropylacetylene various stable and unstable phases have been
observed.Isotropic and anisotropic parts of a Raman band which
arecharacteristic for the water molecule bending have been analysed using
Fourier deconvolution method. The dependence of the profileof some
vibrational bands on the concentration of the solutionhas been explained
within the Fermi resonance model with theassumption of weak hydrogen
bonding. The development of the calculation method for the
latticevibrations of semi-rigid molecules has been continued. Thecomplete
analysis of normal coordinates for some halogenatedbenzophenones has been
carried out. Using this method a number ofcyclopropyl derivatives have
been studied, and the stableconformation for one of them has been
established. The earlierdeveloped method for solving the time dependent
Schroedingerequation (TDRH) has been improved with a new form for the
wavefunction. The superconductivity phenomenon has been investigatedunder
the assumption of a strong magnetic field within the BCStheory and QLA
approximation. The effects of laser-material interaction have been
studiedin two directions: (i) The breakdown of the surface of refractive
metals,corresponding types and systematization of breakdown structures.For
the first time the systematization for all observed types ofbrittle
breakdown structures, which follows the principle ofincreasing topological
complexity, has been suggested. Also, thesurface cavitation breakdown
structures have been classifiedaccording to the configuration of the
stress field at the"Y"-site. Three basic modes, named canonic, have been
found. (ii) The simulation of laser oxidation has been carried out inthe
linearly increasing thermal field. The oxidation process isinhomogeneous
with the substantial influence of the screwdislocations as the centers of
self-organized growth. It has beenoserved that the growth of the
self-organized oxide structures isnon-linear and non-equilibrium process,
and its type essentiallydependent on the rate of the temperature increase.
The systemreacts to the continuous temperature increase with
continuousformation of self-organized structures. The structure
changes and vibrational phenomena of thinlayers of amorphous silica have
been induced/analysed usingfocused laser beam. For the first time the Bose
peak inhydrogenated amorphous silica was observed and studied.
Themechanism of crystallization caused by intensive laser beam on athin
layer of a-Si:H was explained. The influence of differentenvironments (H2,
N2, O2) on nonstechiometry of thin films TiO2during their thermal
treatment was investigated too. In otheramorphous materials such as
borosilicate glasses Bose peak hasalso been studied. The work on the
glassy phase of molecularcrystals which can be considered as a
liquid-crystal transitionstate is in progress. We have started a new
part of research dealing with molecular dynamics simulations. Modern and
fast computers and algorithms give rise to very successful applications of
new methods for simulation of materials. Nowa days these methods produce
results comparable with the best experimental results. They are also used
to investigate phenomena on the microscopic time and length scales which
are not yet accessible in the laboratory. We are working on molecular
dynamics simulation of phase transitions, thin film growth, interaction
with laser light and vibrational phenomena for metallic surfaces.
COOPERATION - PROJECTS
Name of project
: Metal surface effects by pulsed CO2 laser Name of institution: ENEA Frascati, Enta per le Nuove Technologie,
L'energia e l'ambiente City: Rim, Italija
Name of project
: Structure and vibrational dynamics of thin
amorphous semiconductor films Name of institution: Ludwig-Maximilians-Universiteit, Sektion Physik City: Muenchen, Njemačka
Name of project
: Vibrational spectroscopy and dynamics of
molecules with hydrogen bonding and/or internal rotation Name of institution: Ludwig-Maximilians-Universitaet, Sektion Physik City: Muenchen, Njemačka
Name of project
: Phase transitions in molecular solids Name of institution: Recherches Physiques, Universite Pierre et
Marie Curie City: Pariz, Francuska Other information about the project.