Repositori URV

Identifier: TDX:1010

Handle: https://hdl.handle.net/20.500.11797/TDX1010

Authors:
Tabookht, Zahra

Abstract:
In the present thesis, magnetic and conducting properties of systems, one-dimensional chains of the family of so-called nanowires, have been studied computationally. These linear chains are supported by organic ligands surrounding the metal backbone where the number of binding sites determines the nuclearity of the chain. For these molecules, also called extended metal atom chains, magnetic coupling parameters have been calculated with the CASPT2 method. The use of standard Heisenberg Hamiltonian for systems M3(dpa)4Cl2 when two unpaired electrons are localized on each magnetic center has been examined by calculating the value of λ from DFT calculations. The different electrical conductivities observed in MMX chains [Ni2(dta)4I]∞ and [Pt2(dta)4I]∞ (dta = CH3CS2) and the charge ordering state have been analyzed with DFT periodic calculations and also through the comparison of extracted electronic structure parameters from ab initio calculations combined with the effective Hamiltonian theory.