Materials Literature
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We previously reported a size-focusing conversion of polydisperse gold nanoparticles capped by phosphine into monodisperse [Au(25)(PPh(3))(10)(SC(2)H(4)Ph)(5)Cl(2)](2+) nanoclusters in the presence of phenylethylthiol. Herein, we have determined the crystal structure of [Au(25)(PPh(3))(10)(SC(2)H(4)Ph)(5)Cl(2)](2+) na…
Several experiments have reported that ferroelectric nanoparticles have drastic effects on nematic liquid crystals-increasing the isotropic-nematic transition temperature by about 5 K, and greatly increasing the sensitivity to applied electric fields. In a recent paper [Lopatina and Selinger, Phys. Rev. Lett. 102, 197…
Several experiments have revealed the presence of grain boundaries in graphene that may change its electronic and elastic properties. Here, we present a general theory for the structure of [0001] tilt grain boundaries in graphene based on the coincidence site lattice (CSL) theory. We show that the CSL theory uniquely…
The recently developed mechanoelastic model is applied to characterize the thermal transition in spin-crossover complexes, with special attention given to the case of spin-crossover nanoparticles. In a two-dimensional system, hexagonal-shaped samples with open boundary conditions are composed of individual molecules t…
Just a Mo: Tiny Mo concentrations in a CaO film can influence the growth of adsorbed gold. On undoped films, three dimensional gold structures form (see picture, top) whereas on the doped films flat islands appear (bottom). The change results from a charge transfer from the Mo dopant to the Au atoms, a process suggest…
Diamond-like carbon (DLC) has recently attracted much attention as a solid-state lubricant, because of its resistance to wear, low friction, and low abrasion. Several factors, such as the hydrogen atoms in DLC and transfer film formation are important for improving the tribological characteristics of DLC. In this pape…
The reverse martensitic ("austenitic") transformation upon heating of equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is analyzed by means of molecular-dynamics simulations with a semi-empirical model potential. After constructing an appropriate order parameter to distinguish locally betwee…
A field theory is developed for a thermodynamical description of array of parallel non-singular screw dislocations in elastic cylinder. The partition function of the system is considered in the functional integral form. Self-energy of the dislocation cores is chosen in the form suggested by the gauge-translational mod…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham states. Three different schemes are compared and the most promising of these, bas…
The emerging field of transformation optics, with its powerful ability to manipulate and control electromagnetic waves, represents a promising new approach to tailor the radiation properties of antennas. However, previously reported source transformation designs have been severely limited by their narrow operating ban…
Formation of CdS nanocrystals in the classic approach (with octadecene (ODE) as the solvent and elemental sulfur and cadmium carboxylate as the precursors) was found to be kinetically dependent on reduction of elemental sulfur by ODE, which possessed a critical temperature (~180 °C). After elemental sulfur was activat…
We designed and successfully synthesized the silver vanadium oxides/polyaniline (SVO/PANI) triaxial nanowires by combining in situ chemical oxidative polymerization and interfacial redox reaction based on β-AgVO(3) nanowires. The β-AgVO(3) core and two distinct layers can be clearly observed in single triaxial nanowir…
Locking of the spin of a quasi-particle to its momentum in split bands of on the surfaces of metals and topological insulators (TIs) is understood in terms of Rashba effect where a free electron in the surface states feels an effective magnetic field. On the other hand, the orbital part of the angular momentum (OAM) i…
In this paper we review some connections recently discovered between topological insulators and certain classes of quantum spin liquids, focusing on two and three spatial dimensions. In two dimensions we show the integer quantum Hall effect plays a key role in relating topological insulators and chiral spin liquids de…
PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density functional theory using either the local density or the generalized gradient approximat…
Temperature-dependent synchrotron powder diffraction on Cs(0.83)(Fe(0.86)Se)(2) revealed first-order I4/m to I4/mmm structural transformation around 216 °C associated with a disorder of the Fe vacancies. Irreversibility observed during the transition is likely associated with a mobility of the intercalated alkali atom…
First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two nonmagnetic band insulators. The (001) surface of the diamagnetic insulator FeS(2) (pyrite) supports a localized surface state deriving from Fe d orbitals nea…
We propose that existence of local orbital angular momentum (OAM) on the surfaces of high-Z materials play a crucial role in the formation of Rashba-type surface band splitting. Local OAM state in a Bloch state produces asymmetric charge distribution (electric dipole). Presence of surface electric field aligns the ele…
Single-layer graphene is a newly available conductive material ideally suited for forming well-defined interfaces with electroactive compounds. Aromatic moieties typically interact with the graphene surface to maximize van der Waals interactions, predisposing most compounds to lie flat on its basal plane. Here we desc…
Polymer electrochromism has been considered one of the liveliest branches of conducting polymer research, a tradition continued in the last decade. We have witnessed numerous significant advances, making commercial applications closer than ever. This feature article highlights these advances by separating them into 3…