TY - THES
T1 - Polarization in infinite chains
A1 - Spurk,Violina
Y1 - 2012/08/31
N2 - The present thesis focuses on large (macroscopic) systems that consist of a sequence of identical building blocks (units) in one dimension and are exposed to an external perturbation. In the first part of the study is shown the implementation of a Vector Potential Approach (VPA) in an ab initio PLH (Polymer Linear Helical) code, which computes band structures of regular and helical polymers. This part of the work is a first step towards a full ab initio treatment of periodic systems in external electrostatic fields. The second part deals with surface effects in electric field polarization of periodic systems. It is shown that by modifying the surface of large regular system, the polarization can be modified in units of a lattice vector times the elemental charge. Calculations on quasi-one-dimensional (quasi-1D) model system, exposed to an electrostatic field, show first that different terminations of identical chains lead to different responses, and second that the structural responses of a finite chain can be exactly reproduced by an infinite periodic treatment of the same system.
KW - Hartree-Fock-Methode
KW - Ab-initio-Rechnung
KW - Elektrostatisches Feld
KW - Dipolmoment
KW - Polarisierbarkeit
CY - Saarbrücken
PB - Saarländische Universitäts- und Landesbibliothek
AD - Postfach 151141, 66041 Saarbrücken
UR - http://scidok.sulb.uni-saarland.de/volltexte/2012/4928
ER -