In the perspective of elaborating functional devices based on inorganic molecular materials,it is important not only to continue research on their synthesis and to understand their properties but also to develop new s...In the perspective of elaborating functional devices based on inorganic molecular materials,it is important not only to continue research on their synthesis and to understand their properties but also to develop new strategies for their processing and shaping.In this context,we show here that centimeter-scale materials exhibiting solid state-like spin-crossover(SCO)properties and easy handling under ambient conditions can be obtained that preserve their thermochromic properties over months.Combining a triazole-based Fe(II)SCO compound with functionalized silica nanoparticles gives rise to nanocomposite soft gels.These gels were used as templates for the formation of a flexible macroporous hybrid silica network via a vapor phase sol–gel process.Further coating with PDMS provided both long-term protection of the material against drying and operationality in aqueous media.Our approach offers new hopes for the development of optical and magnetic devices based on SCO coordination polymers.展开更多
THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials.It optimizes computational efficiency by leveraging the crystal symmetry to solve the lineariz...THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials.It optimizes computational efficiency by leveraging the crystal symmetry to solve the linearized phonon Boltzmann transport equation(LPBTE)over the irreducible wedge of the Brillouin zone(IBZ).Brillouin zone integrations of δ functions are handled using the thetrahedron method.The code is written in Fortran 90,parallelized using MPI to manage the computational costs associated with large k-point meshes,and is distributed under the GNU public license GPLv3.Here we provide an overview of the program structure and present results for three examples:Germanium(Ge),Germanium Selenide(GeSe),and diamond.展开更多
文摘In the perspective of elaborating functional devices based on inorganic molecular materials,it is important not only to continue research on their synthesis and to understand their properties but also to develop new strategies for their processing and shaping.In this context,we show here that centimeter-scale materials exhibiting solid state-like spin-crossover(SCO)properties and easy handling under ambient conditions can be obtained that preserve their thermochromic properties over months.Combining a triazole-based Fe(II)SCO compound with functionalized silica nanoparticles gives rise to nanocomposite soft gels.These gels were used as templates for the formation of a flexible macroporous hybrid silica network via a vapor phase sol–gel process.Further coating with PDMS provided both long-term protection of the material against drying and operationality in aqueous media.Our approach offers new hopes for the development of optical and magnetic devices based on SCO coordination polymers.
基金funding from the NSF-CSSI program,award#2103989.
文摘THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials.It optimizes computational efficiency by leveraging the crystal symmetry to solve the linearized phonon Boltzmann transport equation(LPBTE)over the irreducible wedge of the Brillouin zone(IBZ).Brillouin zone integrations of δ functions are handled using the thetrahedron method.The code is written in Fortran 90,parallelized using MPI to manage the computational costs associated with large k-point meshes,and is distributed under the GNU public license GPLv3.Here we provide an overview of the program structure and present results for three examples:Germanium(Ge),Germanium Selenide(GeSe),and diamond.
