[Zurück]

S. Radenkovic, K Narita, M. Valtiner, W. Linert:
"DFT study of the thermodynamic and electronic properties of a series of differently halogenated spin crossover compounds";
Bericht für Jahresbericht des ZID - phoenix-cluster; 2010; 10 S.

Within this work the density functional theory approach was used to simulate the
experimentally well-known series of differently halogenated [hexakis(1-(tetrazol-1-
yl)alkane-N4)iron(II)] bis(tetrafluoroborate) based spin-transition compounds. On the one
hand the calculations were carried out in the approximation of free cations thus neglecting
intermolecular interactions and solid-state effects. On the other hand solid-state calculation
were performed in terms of periodic boundary conditions allowing to explicitly include solid
state effects as anions and long-range neighbour interactions. With this comparative approach
it will be demonstrated, which effects are leading to changes in the spin-transition behaviour