The slab-confined water at the nanoscale exhibits anomalous dielectric properties compared to bulk water, for example, significantly low dielectric constant. In this work, we study the dielectric properties of nanoscale water droplets at room temperature using molecular dynamics simulations. We find that the nanoscale water droplets feature weakly anisotropic dielectric constant: the radial component of dielectric constants is distinctly smaller than the tangential component although they both decrease with reducing droplet size in a similar way. Such dielectric behavior is closely related to the orientational preference of water molecules near the convex surface. The molecular dipole prefers to slightly orientate toward the interior of droplets in contrast to the out-of-plane preference for freestanding water films and slab-confined water, which suppresses the fluctuation of dipole moments in the radial direction. Meanwhile, it facilitates the formation of the open hydrogen-bond network in the surface layer and ultimately leads to the relatively weak suppression of tangential fluctuations. The differential suppression is responsible for the anisotropic dielectric constant of water droplets. This anisotropic characteristic is also found in dielectric relaxation: both the radial and the tangential relaxation are consistently slowed down upon approaching surface but the latter is universally slower.
Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt2MnSn. The results indicate that, when the volume-conserving tetragonal distortion occurs, the energy minimum appears at c/a = 0.84, and the energy difference between the minimum and cubic phase is as high as 107 meV/f.u. Thus from the point of view of thermodynamics, martensitic transformation may occur in Pt2MnSn with decreasing the temperature. The electronic structure of its cubic and martensitic phases also approves this. Moreover, both the cubic and tetragonal phases of Pt2MnSn are ferromagnetic structures and their total magnetic moments are 4.26 μB and 4.12 μB, respectively.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.