Materials Literature
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Abstract This paper presents a theoretical study of palladium clusters Pd n of low nuclearity, ranging from 1 to 9, completed by their interactions with a carbonyl ligand (Pd n CO). The simulations were performed at the DFT (B3LYP–Lanl2DZ) level. Small palladium clusters are deltahedral structures characterized by a t…
Synthesizing single-walled carbon nanotubes (SWCNTs) with accurate structural control has been widely acknowledged as an exceedingly complex task culminating in the realization of CNT devices with uncertain electronic behavior. In this paper, we apply a statistical approach in predicting the SWCNT bandgap and effectiv…
Chirality in a mixture system consisting of bent-core 1,3-phenylene bis[4-(4-8-alkoxyphenyliminomethyl)benzoates] (P8-O-PIMB) and rod-like n-pentyl-cyanobiphenyl (5CB) molecules has been studied. Precise circular dichroism (CD) spectra using thin sample cells indicate mainly two characteristics: (1) the origin of CD s…
In this study the influence of filler particle size (40, 50, and 60 meshes) and coupling agent concentration (0 and 2 wt%) on the composite mechanical properties were studied. Specimens having 30 wt% wood flour of poplar were mixed with polypropylene and polypropylene grafted maleic anhydride (PP-g-MA) as coupling age…
The concentration-dependent embedded atom method (CD-EAM) is a powerful model for atomistic simulation of concentrated alloys with arbitrarily complex mixing enthalpy curves. In this paper, we show that in spite of explicit three-body forces, this model can be implemented quite simply with a computational efficiency c…
The properties of periodic pairs of mutually twisted metallic (silver) crosses separated by dielectric layer have been investigated by numerical simulation. The results show that the exceptionally strong polarization rotation and circular dichroism, negative permeability and negative refractive index are found at the…
To understand the time course of action of any small molecule inside a single cell, one would deposit a defined amount inside the cell and initiate its activity at a defined moment. An elegant way to achieve this is to encapsulate the molecule in a micrometer-sized reservoir, introduce it into a cell, remotely open it…
Supercapacitors (SCs), which are also known as ultracapacitors, are commonly based on porous activated carbon electrodes and electrostatic charge-storage mechanisms. Carbon electrodes are supposed to be chemically and electrochemically inert, and the electrostatic nature of the charge-storage mechanism is highly rever…
The authors report on modeling of transport spectroscopy in split-gate controlled quantum constrictions. A mixed momentum-coordinate representation is employed to solve a set of time-dependent Lippmann-Schwinger equations with intricate coupling between the subbands and the sidebands. Our numerical results show that t…
In this paper, we report on the optical and electrical transport studies of TM ion (Ni, Ti, V, Fe, Cr, Mn, and Co) doped ZnO polycrystalline samples. Diffuse reflectance spectroscopy of doped ZnO showed the existence of absorption bands which were attributed to the $d\text{\ensuremath{-}}d$ transitions of respective d…
Solutions of cellulose in a mixture of tetrabutylammonium fluoride and dimethyl sulfoxide (TBAF/DMSO) containing small and varying amounts of water were studied by nuclear magnetic resonance (NMR). By measuring the composition dependences of (19)F NMR and (1)H NMR chemical shifts and line widths, details on the dissol…
Introduction to solid oxide fuel cells (SOFCs) Thermodynamics of the solid oxide fuel cell (SOFC) Electronic properties of solids for solid oxide fuel cells (SOFCs) Transport of charged particles in a solid oxide fuel cell (SOFC) Oxide-ion electrolytes in solid oxide fuel cells (SOFCs) Current, gas flow, utilization,…
We report on a comparative study of the crystal structure and the magnetic properties of ${\text{FeSe}}_{1\ensuremath{-}x}$ $(x=0.0--0.15)$ superconducting samples by neutron powder-diffraction and magnetization measurements. The samples were synthesized by two different methods: a ``low-temperature'' one using powder…
We comment on the conclusion by Teng et al. [J. Phys. D: Appl. Phys. {\bf 42}, 135111 (2009)] that the Bir-Aronov-Pikus mechanism is more important than the D'yakonov-Perel' mechanism at high carrier density in intrinsic bulk GaAs. We point out that the spin relaxation is solely from the D'yakonov-Perel' mechanism.
Graphene has attracted much attention due to its interesting properties and potential applications. Chemical exfoliation methods have been developed to make graphene recently, aimed at large-scale assembly and applications such as composites and Li ion batteries. Although efficient, the chemical exfoliation methods in…
We have discovered that the influence of the surrounding nanotubes in a bundle is similar to that of a liquid having surface tension equal to the surface energy of the nanotubes. This surprising behaviour is confirmed by the calculation of the self-collapse diameters of nanotubes in a bundle. Other systems, such as pe…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional ca…
We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The exchange and correlations potential energies are treated in the generalized gra…
We report the realization of columnar defects in Co-doped ${\text{BaFe}}_{2}{\text{As}}_{2}$ single crystal by heavy-ion irradiation. The columnar defects are confirmed by transmission electron microscopy, and their density is about 40% of the irradiation dose. Magneto-optical imaging and bulk magnetization measuremen…
The molecular formula Au(68)(SCH(2)CH(2)Ph)(34) has been assigned to the 14 kDa nanocluster using MALDI-TOF mass spectrometry. The 34-electron shell closing in a macroscopically obtained thiolated gold nanocluster is demonstrated. The Au(68) nanocluster is predicted to have a 49 atom Marks decahedral core with 19 inne…