Materials Literature
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We present a general strategy to nanoengineer protein-based colloidal spheres (biomimetic protocells) as versatile delivery carriers with stimuli responsiveness by the electrostatic assembly of binary components (proteins and polypeptides) in association with intermolecular disulfide cross-linking. The size of the col…
Exploiting the functionalization chemistry of graphene, long-range electrostatic and short-range covalent interactions were harnessed to produce multifunctional energetic materials through hierarchical self-assembly of nanoscale oxidizer and fuel into highly reactive macrostructures. Specifically, we report a methodol…
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of non-local collective substrate response (screening) in the dispersion correction improves the description…
We report first-principle atomistic simulations of the effect of local strain gradients on the nanoscale domain morphology of free-standing ${\mathrm{PbTiO}}_{3}$ ultrathin films. First, the ferroelectric properties of free films at the atomic level are reviewed. For the explored thicknesses (10 to 23 unit cells), we…
As a possible way of modifying the intrinsic properties of graphene, we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique can be readily applied to graphene. We find that B clusters embedded into grap…
Significant differences in biochemical parameters between normal and tumor tissues offer an opportunity to chemically design drug carriers which respond to these changes and deliver the drugs at the desired site. For example, overexpression of the matrix metalloproteinase-9 (MMP-9) enzyme in the extracellular matrix o…
The use of nanoscale Ag in textiles is one the most often mentioned uses of nano-Ag. It has previously been shown that significant amounts of the Ag in the textiles are released upon washing. However, the form of Ag present in the textiles remains largely unknown as product labelling is insufficient. The aim of this s…
In the past decades, various photocatalysts such as TiO2, transition-metal-oxide moieties within cavities and frameworks, or metal complexes have attracted considerable attention in light-excited catalytic processes. Owing to high surface areas, transparency to UV and visible light as well as easily modified surfaces,…
We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB O , where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied p-type ZnCo O spinel. These new materials exhibit spin polarization, which is…
The transition-metal dichalcogenide 1T-TiSe2 is a quasi-two-dimensional layered material with a charge density wave (CDW) transition temperature of T(CDW) ≈ 200 K. Self-doping effects for crystals grown at different temperatures introduce structural defects, modify the temperature-dependent resistivity, and strongly p…
Using first-principles density functional theory calculations, we investigate the hydrostatic pressure-induced reorientation of the Mn--F Jahn-Teller bond axis in the fluoride cryolite Na$_3$MnF$_6$. We find a first-order isosymmetric transition occurs between crystallographically equivalent monoclinic structures at a…
Here we study the electronic properties of cuprate-manganite interfaces. By means of atomic resolution electron microscopy and spectroscopy, we produce a subnanometer scale map of the transition metal oxidation state profile across the interface between the high Tc superconductor YBa2Cu3O7-δ and the colossal magnetore…
The inelastic scattering of electrons is one route to study the vibrational and electronic properties of materials. Such experiments, also called electron energy-loss spectroscopy, are particularly useful for the investigation of the collective excitations in metals, the charge carrier plasmons. These plasmons are cha…
Lithium is one of the simplest metals, with negative charge carriers and a close reproduction of free-electron dispersion. Experimentally, however, Li is one of a handful of elemental solids (along with Cu, Ag, and Au) where the sign of the Seebeck coefficient (S) is opposite to that of the carrier. This counterintuit…
The recently synthesized silicene as well as theoretically discussed germanene are examples of buckled honeycomb structures. The buckled structures allow one to manipulate asymmetry between two underlying sublattices of honeycomb structures. Here by taking germanene as a prototype of buckled honeycomb lattices, we exp…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of ${\text{PbTiO}}_{3}$ (PTO) and a series of hypothetical compounds ${\text{PbTiO}}_{3\ensuremath{-}x}{\text{S}}_{x}$ $x=0.2$, 0.25, 0.33, 0.5, 1, 2, and 3 arranged in the corner-sha…
Materials characterization remains a significant, time-consuming undertaking. Generally speaking, spectroscopic techniques are used in conjunction with empirical and ab-initio calculations in order to elucidate structure. These experimental and computational methods typically require significant human input and interp…
We simulate the scattering of O$_2$ from Ag(111) with classical dynamics simulations performed on a six-dimensional potential energy surface calculated within semi-local density-functional theory (DFT). The enigmatic experimental trends that originally required the conjecture of two types of repulsive walls, arising f…
Spatially resolved measurements of the magnetization dynamics induced by an intense laser pump-pulse reveal that the frequencies of resulting spin wave modes depend strongly on the distance to the pump center. This can be attributed to a laser generated temperature profile. On a CoFeB thin film magnonic crystal, Damon…
We show that 1:1 ordering of A$'$ and A$''$ cations in A$'_{1/2}$A$''_{1/2}$B$_2$X$_4$ magnetic spinels results in appearance of magnetoelectric properties. Possible value of magnetically induced electric polarization is calculated using the recently proposed microscopic model, which takes into account spin-dependent…