Diffusion of ferrocene through vanadyl phosphate by density functional theory.

Here, we employed the nudged elastic band (NEB) method to simulate the diffusion of ferrocene through vanadyl phosphate (VOPO), with a focus on understanding the diffusion pathways arising from the complex structure of ferrocene. We systematically evaluated a total of 36 potential diffusion paths, categorizing them into three groups based on their directional orientation: 15 paths between V sites along the [110] direction, 15 paths from V to P sites along the [100] direction, and 6 paths between P sites also along the [110] direction. Our analysis revealed that the energy barriers for diffusion along the [110] direction typically ranged between 0.

Chelation-assisted assembly of multidentate colloidal nanoparticles into metal-organic nanoparticles.

We propose a chelation-assisted assembly of multidentate CNs into metal-organic nanoparticles (MONs). Multidentate CNs functionalized with coordination sites participate equally as organic linkers in MON construction, which is driven by chelation between metal ions and coordination sites. MONs assembled from Au nanoparticles display particle number- and size-dependent optical properties.

Control of the Speed of a Light-Induced Spin Transition through Mesoscale Core-Shell Architecture.

The rate of the light-induced spin transition in a coordination polymer network solid dramatically increases when included as the core in mesoscale core-shell particles. A series of photomagnetic coordination polymer core-shell heterostructures, based on the light-switchable Rb Co [Fe(CN)] · mHO (RbCoFe-PBA) as core with the isostructural K Ni [Cr(CN)] · nHO (KNiCr-PBA) as shell, are studied using temperature-dependent powder X-ray diffraction and SQUID magnetometry. The core RbCoFe-PBA exhibits a charge transfer-induced spin transition (CTIST), which can be thermally and optically induced.

Ionic Flash NanoPrecipitation (iFNP) for the facile, one-step synthesis of inorganic-organic hybrid nanoparticles in water.

Ionic Flash NanoPrecipitation (iFNP) was evaluated as a novel method for the synthesis of inorganic-organic hybrid nanomaterials and proved to be remarkably effective, fast and practical. To prove the potential of iFNP, various nanostructured GdPO-based materials of biomedical imaging relevance were easily prepared in a one-step, tunable and highly controlled manner using only water as solvent.

Synergistic photomagnetic effects in coordination polymer heterostructure particles of Hofmann-like Fe(4-phenylpyridine)[Ni(CN)]·0.5HO and KNi[Cr(CN)]·nHO.

New nanometer scale heterostructure particles of the two-dimensional Hofmann-like Fe(ii) spin-crossover network, Fe(phpy)[Ni(CN)]·0.5HO {phpy = 4-phenylpyridine}, and the Prussian blue analogue KNi[Cr(CN)]·nHO (NiCr-PBA) have been developed, exhibiting synergistic photomagnetic effects, whereby the LIESST (light-induced electron spin-state trapping) effect in the Hofmann-like material induces a magnetization change in the NiCr-PBA. A variety of microscopic and spectroscopic techniques demonstrate the heterogeneous growth of the NiCr-PBA on the Hofmann seed particles and show the Hofmann compound retains its thermal and photoinduced spin transition properties in the heterostructure.