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We have demonstrated that it is possible to evaporate diradicals in a controlled environment obtaining thin films in which the diradical character is preserved. However, evaporation represents a challenge. The presence of two radical sites makes the molecules more reactive, even in case of very stable single radicals. We have explored the parameters that play a role in this phenomenon. Bulk formation thermodynamics and delocalisation of the unpaired electrons play the major role. The higher the formation energies of the crystal, the more difficult is the evaporation of intact radicals. The larger the delocalization, the more stable is the film exposed to air. The evaporation of different radicals, also with a larger number of radical sites can be successfully addressed considering our findings.
Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO2 when physiadsorbed in the iso-structural metal organic framework materials Mg-MOF74 and Zn-MO
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity shows the
Nanopores of nanometer-size holes are very promising devices for many applications: DNA sequencing, sensory, biosensoring and molecular detectors, catalysis and water desalination. These applications require accurate control over nanopores size. We r
We develop two new amphiphilic molecules that are shown to act as efficient surfactants for carbon nanotubes in non-polar organic solvents. The active conjugated groups, which are highly attracted to graphene nanotube surface, are based on pyrene and
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1. We used a