FP6 priority

1.1.3   Nanotechnologies and Nanosciences, Knowledge-based Multifunctional Materials and New Production Processes and Devices

1.3.1
1.3.2
1.1.1.1

Title of the proposal

Structural characterization of nanomaterials through computational modelling

Institute

Slovak Academy of Sciences, Institute of Inorganic Chemistry
Dubravska cesta 9, 84236 Bratislava, Slovak Republic

Contact

Research subject for a potential FP6 project

The main purpose is to use the existing, and develop new methods for the study of electronic structure of the matter. These include high precision calculation of smaller molecules, as well as methods designed to study nano-clusters, and structures with periodic translational symmetry.Focus will be given to magnetic and electric properties, prediction of the parameters of nuclear magnetic resonance spectra and electron spin resonance spectra. Modern algorithms including paralellization, fast integral production, and user-friendly graphical support have to be developed.Methods should include relativistic effects and spin-orbital interactions. New approaches will be based either on density functional theory or ab-initio theories that treat the inter-electronic correlation. Theoretical approaches should help at the characterization of the structures of newly developed materials
In accord with the orientation of the Institute, application would be, among others, devoted to the research of progressive ceramic materials and/or catalysis on layered hydrosilicates. Model studies would include weak intermolecular interactions among small molecules, transition metal complexes, grain boundaries etc.

Recent international cooperation of the research team

Dr. Wim Klopper, Debey Institute, University of Utrecht, Netherland
Dr. Pierre Valiron, Laboratory of Astrophysics, University of Joseph Fourier, Grenoble, France
Prof. Dr. Martin Kaupp, Dept. Inorganic Chemistry, University of Wuerzburg, Germany

Proposer´s relevant publications related to the research subject

J. Noga, P. Valiron, and W. Klopper:
The accuracy of atomization energies from explicitly correlated coupled cluster calculations. J. Chem. Phys. 115, 2022-2032 (2001)

R. Franke, H. Muller, and J. Noga:
Static electrical response properties of F -, Ne and HF using explicitly correlated R12 coupled cluster approach. J. Chem. Phys. 114, 7746-7752 (2001)
A. Zajac, P. Pelikan, J. Minar, J. Noga, M. Straka, P. Banacky, and S. Biskupic:The Structure and Properties of the Graphite Monofluoride by Using the Three- Dimensional Cyclic Cluster Approach.. J. Sol. State Chem. 150, 286-293 (2000)
J. Vaara, O. L. Malkina, H. Stoll, V. Malkin, M. Kaupp, “Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials”, J. Chem. Phys., 114 (2001) 61-71.
O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarova, V. G. Malkin, M. Kaupp “Density-Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and/or Mean-Field All-Electron Spin-Orbit Operators”, J. Am. Chem. Soc. 122 (2000) 9206.