Related papers: Density functional theory calculations and vibrati…
Rapidly developing science and technology demand new materials with versatile and promising properties for practical applications. In this context, pseudo-octahedral iron(II) spin crossover (SCO) complexes are particularly appealing - not…
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal…
Nuclear resonant forward scattering (NFS) and nuclear inelastic scattering (NIS) of synchrotron radiation are fairly recent spectroscopic methods for the investigation of complexes containing M\"ossbauer-active transition metal ions. NFS,…
This article describes a mean-field theoretical model for Spin-Crossover (SCO) materials and explores its implications. It is based on a simple Hamiltonian that yields the high spin molar fraction as a function of temperature and pressure,…
Materials based on spin crossover (SCO) molecules have centred the attention in Molecular Magnetism for more than forty years as they provide unique examples of multifunctional and stimuli-responsive materials, which can be then integrated…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We present a first evaluation of the potential for spin crossover (SCO) compounds to be considered as a new class of giant mechanocaloric effect material. From literature data on the variation of the spin crossover temperature with…
Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular…
Temperature dependent nuclear inelastic-scattering (NIS) of synchrotron radiation was applied to investigate both spin states of the spin-crossover complex [Fe(tpa)(NCS)(2)] (tpa = tris(2-pyridylmethyl)amine). A remarkable increase of the…
Spin crossover (SCO) complexes are highly promising candidates for a myriad of potential applications in room-temperature electronics; however, as it stands, establishing a clear connection between their spin-state switching and transport…
In recent years inelastic spin-flip spectroscopy using a lowtemperature scanning tunneling microscope has been a very successful tool for studying not only individual spins but also complex coupled systems. When these systems interact with…
Nuclear inelastic scattering (NIS) spectra were recorded for the spin-crossover complexes STP and ETP (STP = [Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg- ethane)](ClO4)2 and ETP =…
Realization of spin crossover (SCO) based applications requires studying of spin state switching characteristics of SCO complex molecules at nanostructured environments especially on-surface. Except for a very few cases, the SCO of a…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…
Spin crossover (SCO) complexes are highly flexible bistable molecular switches with two distinct spin states that can be switched into each other by external stimuli such as temperature, pressure, or light. In the condensed phase, this spin…
Infrared (IR) absorption spectroscopy has been used to probe the evolution of microscopic vibrational states upon the temperature- and photo-induced spin crossovers in [Fe(2-picolylamine)3]Cl2EtOH (Fe-pic). To overcome the small sizes and…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
Spectral densities encode non-perturbative information that enters the calculation of a plethora of physical observables in strongly coupled field theories. Phenomenological applications encompass aspects of standard-model hadronic physics,…
Absorption and emission spectra of multicharged-ion plasmas contain a huge number of electron configurations and electric-dipolar lines, which can be handled by global methods. However, some transition arrays consist only of a small bunch…