RESUMEN
We report the first quantum mechanical calculations of p-tert-butylcalix[4]arene inclusion complexes in the crystalline state with geometrical aspects demonstrating good agreement with experiment, while comparison of the configurations calculated for an isolated complex and in the crystal, illustrate that crystal packing forces contribute to the observed structure of the host-guest assembly.
RESUMEN
Using (90)Sr as a representative isotope, we present a framework for understanding beta decay within the solid state. We quantify three key physical and chemical principles, namely momentum-induced recoil during the decay event, defect creation due to physical displacement, and chemical evolution over time. A fourth effect, that of electronic excitation, is also discussed, but this is difficult to quantify and is strongly material dependent. The analysis is presented for the specific cases of SrTiO(3) and SrH(2). By comparing the recoil energy with available threshold displacement data we show that in many beta-decay situations defects such as Frenkel pairs will not be created during decay as the energy transfer is too low. This observation leads to the concept of chemical evolution over time, which we quantify using density functional theory. Using a combination of Bader analysis, phonon calculations and cohesive energy calculations, we show that beta decay leads to counter-intuitive behavior that has implications for nuclear waste storage and novel materials design.