CALCULATION OF MECHANICAL, THERMAL, DIELECTRIC, AND OPTICAL PROPERTIES OF NANOTUBES USING PHENOMENOLOGICAL, TIGHT-BINDING, AND AB-INITIO APPROACHES

Ziel

The recently discovered carbon annotates have shown a variety of unusual properties mainly due to their quasi-one-dimensionality and canonize. The speculations for possible technological applications of the annotates have directed the efforts of experimentalists and theoreticians towards the understanding of the production process and modelling of the physical properties of the annotates. Currently, there is a worldwide competition in the field with centres of excellence in Europe, America and Asia. Europe can effectively gain and keep leadership in this field through fostering the annotate research both on basic and technological level. The main objectives of the proposed research project are the theoretical and computational study of the mechanical, thermal, dielectric and optical properties of annotates, especially, elastic module, specific heat, resonant Raman scattering, light absorption and reflection. The study will include isolated and bundled, single-walled and multiwalled annotates, with different elemental composition - carbon, boron, nitrogen, etc. The computational results will be used for the assignment of experimental Raman and optical data and for the needs of industrial applications. The theoretical approach is based on an idealised model of a annotate as a system with specific space symmetry. First of all, accounting for this symmetry allows for drastic reduction of the computational efforts and enables one to encompass almost all experimentally observed annotates. Secondly, the use of the annotate symmetry yields directly phonons or electronic eigenstates labelled by the irreducible representations of the annotate symmetry group. Thirdly, the calculations of all annotate properties due to phonons and electrons are largely facilitated. The proposed project will be based on phenomenological, tight-binding and ab-initio methods for computer calculations. Of phonon and electronic structures.

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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX DE NAMUR

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Rue de Bruxelles 61
NAMUR / NAMEN
Belgien

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