相关论文: Detecting Molecular Rotational Dynamics Complement…
Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
We investigated the vibrational dynamics and the structural relaxation of water nanoconfined in porous silica samples with pore size of 4 nm at different levels of hydration and temperature. We used as spectroscopic technique the…
We investigate spin dynamics in the antiferromagnetic (AFM) multiferroic TbMnO3 using optical- pump, terahertz (THz)-probe spectroscopy. Photoexcitation results in a broadband THz transmission change, with an onset time of 25 ps at 6 K that…
We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveal a…
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…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its…
Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low…
In complex oxides, the electrons under the influence of competing energetics are the cornerstone of coexistence (or phase-separation) of two or more electronic/magnetic phases in same structural configuration. Probing of growth and…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Dimethylammonium zinc formate (DMAZnF) is the precursor for a large family of multiferroics, materials which display co-existing magnetic and dielectric ordering. However, the mechanism underlying these orderings remains unclear. While it…
The nature of electronic motion and structural information of atoms and molecules is encoded into strong-field induced radiations ranging from terahertz (THz) to extreme ultraviolet wavelength. The dependence of THz yields in bi-chromatic…
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestration. In all these applications, van der Waals forces dominate…
The electronic structure and chemical bonding in reactively magnetron sputtered ZrHx (x=0.15, 0.30, 1.16) thin films with oxygen content as low as 0.2 at% are investigated by 4d valence band, shallow 4p core-level and 3d core-level X-ray…
In this text, results of a 0.35 terahertz (THz) dynamic aperture imaging approach are presented. The experiments use an optical modulation approach and a single pixel detector at a stand-off imaging distance of approx 1 meter. The optical…
Terahertz (THz) signals, mainly generated by photonic or electronic approaches, are being sought for various applications, whereas the development of magnetic source might be a necessary step to harness the magnetic nature of…
We investigate oscillation dynamics of a periodic structure of the $180^\circ$ domain walls in nanometricaly thin substrate-deposited ferroelectric films and superlattices. We calculate dynamic permittivity of such structures and reveal a…
Metal-organic frameworks often display large positive or negative thermal expansion coefficients. MOF-74, a material envisioned for many applications does not display such a behavior. For this system, temperature-dependent x-ray diffraction…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated to MOF…