TY  - THES
T1  - Adhesion, clusters and functionals
A1  - Bauer,Michael
Y1  - 2010/11/05
N2  - This work is parted in three different parts within the field of theoretical chemistry.

The first part deals with the adhesion of polymers on surfaces and is an application of already developed methods on a specific scientific problem. The adsorbat-surface-interaction of the polymer DGEBA under the influence of the hardener DETA on the oxidized magnesium surface was investigated, apllying to different ways: A cluster approach, as well as a periodic conditions approach, both within the Density-Functional-Theory framework.


The structural and electronic properties of stoichiometric CdS-Clusters are presented in the second part of this work. A parallel and completely unbiased genetic algorithm had been developed and successfully applied to the problem. The results, using a parametrized density-functional based tight-binding method are presented.


The third and last part deals with the more basic problem of the development of a density-functional for the electron exchange correlation term. The successful application on the isoelectronic sequence of both, the helium and Hooke-atom, as well as intermediate systems are presented along with those for linear and homogenous power potentials.
KW  - Adhäsion
KW  - Cluster
KW  - DFT
KW  - Elektronenkorrelation
CY  - Saarbrücken
PB  - Universitäts- und Landesbibliothek
AD  - Postfach 151141, 66041 Saarbrücken
UR  - http://scidok.sulb.uni-saarland.de/volltexte/2010/3404
ER  -