Materials Literature
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A study of the local structure of graphene oxide is presented. Graphene oxide is understood to be partially oxidized graphene. Absorption peaks corresponding to interlayer states suggest the presence of pristine graphitic nanoislands in graphene oxide. Site-projected partial density of states of carbon atoms bonded to…
With polarization dependent second harmonic generation (SHG) microscopy becoming a more popular method for investigating the structure of biological materials, there is a need to develop tools with which to understand and interpret the observed SHG properties. Quantum mechanical calculations of the hyperpolarizability…
This feature article describes recent advances in several areas of research involving the interfacial ordering of liquid crystals (LCs). The first advance revolves around the ordering of LCs at bio/chemically functionalized surfaces. Whereas the majority of past studies of surface-induced ordering of LCs have involved…
High-resolution noncontact atomic force microscopy of SiO2 reveals previously unresolved roughness at the few-nm length scale, and scanning tunneling microscopy of graphene on SiO2 shows graphene to be slightly smoother than the supporting SiO2 substrate. A quantitative energetic analysis explains the observed roughne…
Materials with large chiral optical activity at visible wavelengths are of great interest in photonics, particularly as a route to chiral optical metamaterials. Here, we demonstrate the plasmonic enhancement of the chiral optical activity of chiral poly(fluorene-alt-benzothiadiazole) (PFBT) doped with gold nanoparticl…
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Resonances in the superconducting properties, in a regime of crossover from BCS to mixed Bose-Fermi superconductivity, are investigated in a two-band superconductor where the chemical potential is tuned near the band edge of the second miniband generated by quantum confinement effects. The shape resonances at $T=0$ in…
Stimuli-responsive nanocomposites composed of functional nanoparticles that are embedded within polymer matrices have begun to attract much attention as a new generation of mechanically-adaptive materials. These systems exhibit properties that exploit the influence of the filler beyond static mechanical reinforcement.…
One type of electroactive shape memory nanocomposite was fabricated, including cross-linked poly(ε-caprolactone) (cPCL) and conductive multiwalled carbon nanotubes (MWNTs). The cross-linking reaction of the pristine poly(ε-caprolactone) (PCL) was realized by using benzoyl peroxide (BPO) as an initiator. The raw MWNTs…
We calculate transmission eigenvalue distributions for Pt-benzene-Pt and Pt-butadiene-Pt junctions using realistic state-of-the-art many-body techniques. An effective field theory of interacting $π$-electrons is used to include screening and van der Waals interactions with the metal electrodes. We find that the number…
To explore conditions underlying the superconductivity in electron-doped TiNCl where T$_c$ = 16 K, we calculate the electronic structure, Wannier functions and spin and charge susceptibilities using first-principles density functional theory. TiNCl is the first high-temperature superconductor discovered in the $α$-str…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown…
The heteroepitaxial growth of Re (0001) films on Nb (110) surfaces has been investigated. Nb/Re bilayers were grown on A-plane sapphire -- alpha-Al2O3 (11-20) -- by molecular beam epitaxy. While Re grew with a (0001) surface, the in-plane epitaxial relationship with the underlying Nb could be best described as a combi…
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions; multi-determinant Slater-Jastrow wavefunctions; single determinant Slater-Jastr…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial wavefunctions, that is to Variational quantum Monte Carlo. Almost all previous implement…
We investigate a nonlinear circuit consisting of N tunnel diodes in series, which shows close similarities to a semiconductor superlattice or to a neural network. Each tunnel diode is modeled by a three-variable FitzHugh-Nagumo-like system. The tunnel diodes are coupled globally through a load resistor. We find comple…
New candidate ground states at $1\ensuremath{\mathbin:}4$, $1\ensuremath{\mathbin:}2$, and $1\ensuremath{\mathbin:}1$ compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed $oP12\mathrm{\text{\ensuremath{-}}}{\mathrm…
Highly internal phase emulsion (polyHIPE) materials are promising macrocellular foams bearing versatile applications ranging from catalysis, optics, filtration, insulator and so forth. In this critical review water-in-oil HIPE, oil-in-water HIPE and Pickering-based HIPE are discussed. Also in each above-mentioned HIPE…
Composite films of sulfonated graphene (SG) and polypyrrole (PPy) were electrochemically deposited from the aqueous solutions containing pyrrole monomer, SG sheets, and dodecylbenzene sulfonic acid (DBSA). During the process of electrochemical polymerization, negatively charged SG sheets acted as a dopant of PPy. Thus…
We report a facile particle mediated aggregation protocol to synthesize "sea urchin"-like gold mesoparticles with tailored surface topography via a secondary nucleation and growth process. Surprisingly, these multitip Au mesoparticles are capable of self-assembling into monolayer or multiple layer arrays on Si substra…