Materials Literature
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Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is to study dynamical processes at the liquid-vapor interface, since this method…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An iterative procedure, with a step-by-step increase of the accuracy and computation…
Carbon nanotubes can be viewed as rolled-up graphene sheets. As such, their work functions should be closely related to those of graphene due to geometric and structural similarities. In this paper, we have systematically investigated the work functions of single-walled and multiwalled carbon nanotubes by density func…
A translational gauge approach of the Einstein type is proposed for obtaining the stresses that are due to non-singular screw dislocation. The stress distribution of second order around the screw dislocation is classically known for the hollow circular cylinder with traction-free external and internal boundaries. The…
Cavity polaritons have been shown these last years to exhibit a rich variety of non-linear behaviors which could be used in new polariton based devices. Operation in the strong coupling regime under electrical injection remains a key step toward a practical polariton device. We report here on the realization of a pola…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe et. al, Phys. Rev. B 41 1227--3…
Abstract Single layers of carbon dubbed “graphene”, from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research perspective, as well as for potential technological applications. Here, we pro…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both affinities, and that their difference benefits from substantial and systematic error…
The oxide pyrochlore Bi$_2$Ti$_2$O$_7$ is in some ways analogous to perovskite PbTiO$_3$, in that Bi$_2$Ti$_2$O$_7$ has two cations, Bi$^{3+}$ and Ti$^{4+}$ in oxidation states that are normally associated with a propensity to off-center. However, unlike PbTiO$_3$, Bi$_2$Ti$_2$O$_7$ is experimentally observed to remai…
In this article, we present an analytical direct method, based on a Numerov three-point scheme, which is sixth order accurate and has a linear execution time on the grid dimension, to solve the discrete one-dimensional Poisson equation with Dirichlet boundary conditions. Our results should improve numerical codes used…
Fabrication of the bimorph lithium niobate cantilevers involves a micro machining of a z-cut wafer to create a multidomain structure. After etching, the bimorph ferroelectric cantilevers are fabricated at the locations near interdomain walls. Cantilever vibrations are excited by rf voltage due to piezoelectric effect…
Crystal structures, optoelectronic properties, and electronic structures of layered oxychalcogenides BiCuO Ch ( Ch = S, Se, Te) have been compared to those of LaCuO Ch, with an emphasis on the electronic configurations of Bi 3+ (5d 10 6s 2 ) and La 3+ (5d 0 6s 0 ). The BiCuO Ch series were expected to exhibit better h…
The adsorption properties of Au and Pt metal nanoclusters on TiO2 anatase (101) were calculated using density functional theory. Structures and energetics of adsorbed Au and Pt monomers, dimers, and trimers at clean anatase TiO2(101) terraces and two major step edges, as well as O-vacancies, were systematically determ…
Two-faced particles: The emulsion polymerization of monomers in the presence of Janus particles, which combine the Pickering effect with amphiphilicity, leads to well-defined and stable latex dispersions (see picture). Only a few Janus beads are necessary on a latex particle surface to sufficiently stabilize the dispe…
DNA-carbon nanotube hybrids (DNA-CN) are novel nanoscale materials that consist of single-wall carbon nanotubes (SWCN) coated with a self-assembled monolayer of single-stranded DNA (ssDNA). Recent experiments on DNA-CN have shown that this material offers a remarkable set of technologically useful properties such as f…
The layer-by-layer (LbL) templating technique has attracted significant interest as a simple, highly versatile approach that has been widely used to prepare nanostructured materials with tailored properties. The process involves the sequential deposition of species, such as polymers, nanoparticles, lipids, proteins, a…
The self assembly of peptide hydrogelators that carry aromatic substituents can be modeled by a novel nanocylindrical architecture. The proposed model suggests that the nanocylinders are formed by anti-parallel β-sheets interlocked by the π-stacking interactions of fluorenyl groups and phenyl rings. This explanation i…
Transparent, conductive, and ultrathin graphene films, as an alternative to the ubiquitously employed metal oxides window electrodes for solid-state dye-sensitized solar cells, are demonstrated. These graphene films are fabricated from exfoliated graphite oxide, followed by thermal reduction. The obtained films exhibi…
To obtain the better ZrB2/Al(OH)3–Y(OH)3 core-shell composite particles, ZrB2 particles must be adequately dispersed during the coating process. In this article, the dispersibility of ZrB2 particles in the ZrB2 suspension is investigated via the sedimentation method. Through test and analysis, the dispersibility is ra…
Abstract A mechanism for the generation of the compositional gradient along the long axis for poly( ε ‐caprolactone) (PCL)/poly(ethylene oxide) (PEO) blend under uniaxial thermal gradient was proposed by observations of the convection of polymer using graphite powder as a visual probe. The convection under the thermal…