Materials Literature
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Amorphous calcium carbonate (ACC) is a metastable precursor to crystalline CaCO 3 phases that precipitates by aggregation of ion pairs and prenucleation clusters. (1, 2) We use 43 Ca solid-state NMR spectroscopy to probe the local structure and transformation of ACC synthesized from seawater-like solutions with and wi…
Abstract We show that the deposition of ZnO films under varying oxygen partial pressure and annealing conditions allows for the controllable formation of specific defects. Using x-ray diffraction and photoluminescence, we characterize the defects formed and show that these defects are responsible for changes in film c…
S(0), S(1), and T(1) states of various orthogonal 8,8' and 8,2'-bis-boradiaza-s-indacene (BODIPY) dyes, recently (Angew. Chem., Int. Ed.2011, 50, 11937) proposed as heavy atom free photosensitizers for O(2)((1)Δ(g)) generation, were studied by multireference quantum chemical approaches. S(0)→S(1) excitation characteri…
Metamaterials have dramatically expanded the range of available optical properties, enabling an array of new devices such as superlenses, perfect absorbers, and ultrafast switches. Most research has focused on demonstrating negative- and high-index metamaterials at terahertz and optical wavelengths. However, far less…
Mesoporous polymers with gyroid nanochannels can be fabricated from the self-assembly of degradable block copolymer, polystyrene-b-poly(L-lactide) (PS-PLLA), followed by hydrolysis of PLLA block. Well-defined polymer/ceramic nanohybrid materials with inorganic gyroid nanostructures in a PS matrix can be obtained by us…
Abstract Poultry feather fiber is transformed into biothermoplastics using a twin screw extruder, and the plasticizing effect of four different plasticizers on the material properties is investigated. Conformational changes, viscoelastic behavior, thermal degradation, and phase transitions are assessed by means of FTI…
Hydrophilic β-cyclodextrin barrels have been tethered to a hydrophobic pulsed plasma deposited poly(4-vinylbenzyl chloride) linker layer via the Williamson ether synthesis reaction to produce an amphiphilic system that spontaneously undergoes emulsion formation to give rise to a macroporous structure. Utilization of a…
The development of nanoplasmonics has been tremendous during the past two decades, driven in part by the improvements in colloidal synthesis of nanocrystals and manipulation of nanoparticle surface functionalities. This has granted access not only to exquisite control over the morphology of nanoparticles but also to n…
Abstract Chemical vapor deposition (CVD) provides a synthesis route for large‐area and high‐quality graphene films. However, layer‐controlled synthesis remains a great challenge on polycrystalline metallic films. Here, a facile and viable synthesis of layer‐controlled and high‐quality graphene films on wafer‐scale Ni…
In 1603, the Italian shoemaker Vincenzo Cascariolo found that a stone (baryte) from the outskirts of Bologna emitted light in the dark without any external excitation source. However, the calcination of the baryte was needed prior to this observation. The stone later named as the Bologna Stone was among the first lumi…
Ab initio and density functional methods have been employed to study the structure, stability, and spectral properties of various ethylene glycol (EG(m)) and ethylene glycol-water (EG(m)W(n)) (m = 1-3, n = 1-4) clusters. The effective fragment potential (EFP) approach was used to explore various possible EG(m)W(n) clu…
To understand surface structural modifications for Au/Si (100) system, a thin gold film of ~2.0 nm was deposited under ultra high vacuum (UHV) condition on reconstructed Si surfaces using molecular beam epitaxy (MBE). Post annealing was done at 500°C in three different vacuum conditions: (1) low vacuum (LV) furnace (1…
We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential. This is conceptually achieved here through a non-additive translation operator,…
Asymmetric bifunctional silyl ether (ABS) prodrugs of chemotherapeutics were synthesized and incorporated within 200 nm × 200 nm particles. ABS prodrugs of gemcitabine were selected as model compounds because of the difficulty to encapsulate a water-soluble drug within a hydrogel. The resulting drug delivery systems w…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms. The DMC equilibrium lattice constant differs from experiment by 0.008 \AA{}, or…
We report measurements of the magnetic susceptibility of single crystals of Mn${}_{12}$-acetate-MeOH, a newly-synthesized high-symmetry variant of the original single molecule magnet Mn${}_{12}$-acetate. A comparison of these data to theory and to data for the Mn${}_{12}$-acetate material shows that Mn${}_{12}$-acetat…
We show that vapors of different chemicals produce distinguishably different effects on the low-frequency noise spectra of graphene. It was found in a systematic study that some gases change the electrical resistance of graphene devices without changing their low-frequency noise spectra while other gases modify the no…
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms of Gaussian type orbitals. The expression for the gradient is similar to the cas…
Heavily electron-doped surfaces of Bi$_2$Se$_3$ have been studied by spin and angle resolved photoemission spectroscopy. Upon doping, electrons occupy a series of {\bf k}-split pairs of states above the topological surface state. The {\bf k}-splitting originates from the large spin-orbit coupling and results in a Rash…
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results obtained within the conventional GGA+U approach have been confirmed using an hyb…