There are currently extended experimental and theoretical developments of spin crossover nanomaterials, in particular based on coordination polymers for the design of smart applications. In this context, we have reproduced a three step thermal transition in a cubic spin crossover nanomaterial with a system dimension of 5 ˆ 5 ˆ 5 metallic centers. For this purpose, we have calculated, using Mont...

Adsorption complexes of germanium on the reconstructed Si(001) (4ˆ 2) surface have been simulated by the Si96Ge2H84 cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G**) of their 3d semicore-level energies have shown a clear-cut correlation between the 3d5{2 chemical shifts and mutual arrangement of Ge atoms. Such a shift is positive when only one Ge atom penetrat...

Context. Debris discs around main-sequence stars indicate the presence of larger rocky bodies. The components of the nearby, solar-type binary αCentauri have higher than solar metallicities, which is thought to promote giant planet formation. Aims. We aim to determine the level of emission from debris around the stars in the αCen system. This requires knowledge of their photospheres. Having alr...

Context. Debris discs around main-sequence stars indicate the presence of larger rocky bodies. The components of the nearby, solar-type binary αCentauri have higher than solar metallicities, which is thought to promote giant planet formation. Aims. We aim to determine the level of emission from debris around the stars in the αCen system. This requires knowledge of their photospheres. Having alr...