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Peter Kroll |
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Theoretical/Computational
Chemistry
Assistant Professor B.Sc.
(physics and mathematics, "Vordiplom") University of
M.S. (theoretical particle physics, "Diplom") University
of
Ph.D. (computational materials science) University of Postdoctoral Fellow (chemistry), Cornell University (1997-99)
Habilitation (Inorganic Chemistry) RWTH
Aachen University, |
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Phone: 817-272-3814 FAX: 817-272-3808 E-mail: pkroll@uta.edu Office: 353 CPB Personal Page |
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HONORS Heisenberg-Fellow of the German Science Foundation, 2005-2007 RESEARCH INTERESTS Computational
high-pressure materials chemistry With a combination of first-principle and thermodynamical calculations we now become able to work out pressure-temperature ranges for successful chemical syntheses. Providing this data to the experimental community stimulates the joint efforts of theoretical and experimental research. Covalent networks and glasses Due to the absence of sharp diffraction (Bragg) peaks much more emphasis has to be placed on other experimental and computational methods to elucidate the structure of disordered matter. Modeling and simulations of amorphous materials thus can greatly enhance the experimental resolution and provide new insights into the structure of amorphous materials. In recent years we extended a traditional approach of modeling amorphous silicon and developed an algorithm to provide random network structures with well-defined chemical order in multicomponent systems. Glasses and (polymer-derived) ceramics is a focus of our research, and in the last years we investigated a great variety of silicon based amorphous materials. As a new target we aim to control and bias the degree of disorder in a model structure to study segregations and the onset of crystallization in such materials . It is this order in the disordered state which fascinates. Embedded nanocrystals and
nanostructured materials Confining a material to small diameters has a strong
impact on its properties with respect to the infinite bulk compound.
Hence, the physics of nanoparticles present particularly
interesting aspects. With silicon being the most widespread material in
semi-conductor industry, our focus is to model the embedding of
nanocrystalline silicon (nc-Si) or silicon carbide (nc-SiC) clusters in
silica glass and to study the role of the interface between nanocrystal
and embedding dielectric glass matrix. We
enter a controversial debate about sources and physical processes
responsible for light emission, and the influence of the chemical
environment on the properties. Our vision even goes beyond semi-conductors. Metal
nanoclusters, isolated and embedded, have intriguing properties too. Enhanced
catalytic, magnetic, electronic, and optical properties are a driving
force for our research in this area. Again,
for the understanding of the delicate chemistry of the interface between
metal and host framework a reliable quantum-mechanical treatment of such
systems is mandatory.
High-Pressure Chemistry of Nitride-Based Materials, E.
Horvath-Bordon, R. Riedel, A. Zerr, P. F. McMillan, G. Auffermann, Y.
Prots, W. Bronger, R. Kniep, P. Kroll, Chemical Society Reviews 35
(2006) 987-1014. Spinel-Type Gallium Oxynitrides Attainable at High
Pressure and High Temperature, P. Kroll, Phys. Rev. B 72
(2005) 144407. Prediction of Novel Phases of Tantalum(V) Nitride (Ta3N5)
and Tungsten(VI) Nitride (WN2) Attainable Through High
Pressure/High Temperature Chemical Synthesis, P. Kroll, T. Schroeter, M.
Peters, Angew. Chem. Int. Ed. 44 (2005) 4249-4254 Shell-Like Structure of Valence Band Orbitals of Silicon
Nanocrystals in Silica Glass, P. Kroll, H. J. Schulte, phys. stat.
sol. (b) 243 (2006) R47-R49. Modeling Polymer Derived Ceramics, P. Kroll, J. Eur.
Ceram. Soc. 25 (2005) 163-174.
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Department of Chemistry and Biochemistry |
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