Physicochemical Properties of Organic Molecular Ferroelectric Diisopropylammonium Chloride Thin Films.

We fabricated ferroelectric films of the organic molecular diisopropylammonium chloride (DIPAC) using the dip-coating technique and characterized their properties using various methods. Fourier-transform infrared, scanning electron microscopy, and X-ray diffraction analysis revealed the structural features of the films. We also performed ab-initio calculations to investigate the electronic and polar properties of the DIPAC crystal, which were found to be consistent with the experimental results.

Dative Epitaxy of Commensurate Monocrystalline Covalent van der Waals Moiré Supercrystal.

Realizing van der Waals (vdW) epitaxy in the 1980s represents a breakthrough that circumvents the stringent lattice matching and processing compatibility requirements in conventional covalent heteroepitaxy. However, due to the weak vdW interactions, there is little control over film qualities by the substrate. Typically, discrete domains with a spread of misorientation angles are formed, limiting the applicability of vdW epitaxy.

Ferromagnetic CrTe nanorods with ultrahigh coercivity.

Ferromagnetic Cr2Te3 nanorods were synthesized by a one-pot high-temperature organic-solution-phase method. The crystalline phases and magnetic properties can be systematically tuned by varying the molar ratio of the Cr and Te precursors. A magnetically hard phase, identified as chemically ordered Cr2Te3, is the dominating one at the precursor ratio between Cr : Te = 1 : 1.

Crystallographic, vibrational modes and optical properties data of α-DIPAB crystal.

The Crystallographic data of the α-DIPAB sample was measured using powder X-ray diffraction (PXRD). The crystal structure was also optimized using density functional based method. The calculations were performed both including van der Waals (vdW) interactions and excluding them to quantify the effects of vdW interaction on the crystal formation.

Deciphering chemical order/disorder and material properties at the single-atom level.

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality.

Effects of the dielectric properties of the ceramic-solvent interface on the binding of proteins to oxide ceramics: a non-local electrostatic approach.

The rapid development of nanoscience and nanotechnology has raised many fundamental questions that significantly impede progress in these fields. In particular, understanding the physicochemical processes at the interface in aqueous solvents requires the development and application of efficient and accurate methods. In the present work we evaluate the electrostatic contribution to the energy of model protein-ceramic complex formation in an aqueous solvent.

X-ray absorption study of ceria nanorods promoting the disproportionation of hydrogen peroxide.

A quasi in situ X-ray absorption study demonstrated that the disproportionation of hydrogen peroxide (H2O2) promoted by ceria nanorods was associated with a reversible Ce(3+)/Ce(4+) reaction and structural transformations in ceria. The direction of this reversible reaction was postulated to depend on the H2O2 concentration and the fraction of Ce(3+) species in ceria nanorods.

Spin density waves in periodically strained graphene nanoribbons.

Zigzag graphene nanoribbons (ZGNRs) are antiferromagnetic in the ground state with zero net magnetization due to the compensation of contributions from opposite edges. Uniform deformations (both shear and axial) do not produce magnetization due to symmetry restrictions. However, we report the results of first-principles calculations that predict the induction of spin density waves (SDWs) in ZGNRs under non-uniform periodic strain.

Magnetic phases of cobalt atomic clusters on tungsten.

First-principle calculations are employed to show that the magnetic structure of small atomic clusters of Co, formed on a crystalline W(110) surface and containing 3-12 atoms, strongly deviates from the usual stable ferromagnetism of Co in other systems. The clusters are ferri-, ferro- or non-magnetic, depending on cluster size and geometry. We determine the atomic Co moments and their relative alignment, and show that antiferromagnetic spin alignment in the Co clusters is caused by hybridization with the tungsten substrate and band filling.

Phase stabilization in nitrogen-implanted nanocrystalline cubic zirconia.

The phase stability of nanocrystallites with metastable crystal structures under ambient conditions is usually attributed to their small grain size. It remains a challenging problem to maintain such phase integrity of these nanomaterials when their crystallite sizes become larger. Here we report an experimental-modelling approach to study the roles of nitrogen dopants in the formation and stabilization of cubic ZrO(2) nanocrystalline films.

Steric and electrostatic complementarity in the assembly of two-dimensional virus arrays.

A highly ordered assembly of biological molecules provides a powerful means to study the organizational principles of objects at the nanoscale. Two-dimensional cowpea mosaic virus arrays were assembled in an ordered manner on mica using osmotic depletion effects and a drop-and-dry method. The packing of the virus array was controlled systematically from rhombic packing to hexagonal packing by modulating the concentrations of poly(ethylene glycol) surfactant in the virus solutions.

Dependence of exchange coupling on interfacial conditions in SmCo5/Co system: a first-principles study.

We have performed first-principles calculations to study the interfacial exchange coupling in a SmCo5/Co multilayer model system. The hard phase hcp SmCo5 and the soft phase hcp Co (or Co(1-x)Fe(x)) stacking along (1010) direction are structurally well matched. The atomic structure, including the alignment and the separation between layers, were optimized first.

Lotus effect in engineered zirconia.

Patterned micro- and nanostructured surfaces have received increasing attention because of their ability to tune the hydrophobicity and hydrophilicity of their surfaces. However, the mechanical properties of these studied surfaces are not sufficiently robust for load-bearing applications. Here we report transparent nanocrystalline ZrO 2 films possessing combined properties of hardness and complete wetting behavior, which are expected to benefit tribology, wear reduction, and biomedical applications where ultrahydrophilic surfaces are required.

Structural study of titanium oxide films synthesized by ion beam-assisted deposition.

The application of titanium dioxide (TiO(2)) films as surgical implant coatings for antibiotic attachment depends crucially on their available surface area and thus their surface morphology and crystallinity. Here, we report our fabrication of high Wenzel ratio TiO(2) films targeted to increase the film surface area using the ion beam-assisted deposition (IBAD) technique at high-deposition temperatures (approximately 610 degrees C). The modulation of the films' surface morphology was accomplished by varying the chemical identity of the concurrent ion beams bombarded on the films during the e-beam evaporation process.

Structural and magnetic properties of Gd3N@C80.

Using relativistic and on-site correlation-corrected density functional theory, we have investigated the structural and magnetic properties of recently synthesized Gd3N@C80. The most stable structure of Gd3N@C80 has the three magnetic Gd ions pointing to the centers of hexagons in C80. The magnetic ground state of this structure has the three coplanar spins (S = 7/2) offset by 120 degrees angles.

Interface effect on ferroelectricity at the nanoscale.

Interfaces play a critical role in nanoscale ferroelectricity. We perform a first-principles study of ultrathin KNbO(3) ferroelectric films placed between two metal electrodes, either SrRuO(3) or Pt. We show that bonding at the ferroelectric-metal interfaces imposes severe constraints on the displacement of atoms, destroying the bulk tetragonal soft mode.