Materials Literature
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The near-field scanning optical microscopy images of excitonic wavefunctions in self-assembled InAs/GaAs quantum dots are calculated using an empirical pseudopotential method, followed by the configuration interaction (CI) treatment of many-particle effects. We show the wavefunctions of neutral exciton $X^0$ of differ…
Pieces of eight: Single-crystalline Au nano-octahedra with well-defined shape and tunable size can be synthesized by a modified polyol process. The octahedral Au nanocrystals have sharp corners and display optical properties that are sensitive to the crystal sizes and the truncation of the tips.
Defects in graphene are of crucial importance for its electronic and magnetic properties. Here, impurity effects on the electronic structure of surrounding carbon atoms are considered and the distribution of the local densities of states is calculated. As the full range from near field to the asymptotic regime is cove…
Bi Fe O 3 is an interesting multiferroic oxide and a potentially important Pb-free ferroelectric. However, its applications can be limited by large leakage currents. Its band gap is calculated by the density-functional based screened exchange method to be 2.8eV, similar to experiment. The Schottky barrier height on Pt…
In the FEM analysis of structure response under dynamic loading such as high velocity impact, the failure parameter is a important aspect of material behavior. With split Hopkinson tension bar tests and static material test at various stress states and temperatures, the effects of high strain rate, elevated temperatur…
We have investigated the magnetic properties of a GaN/Ga1-xMnxN (x = 0.1) digital ferromagnetic heterostructure (DFH) showing ferromagnetic behavior using soft x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD). The Mn L2,3-edge XAS spectra were similar to those of Ga1-xMnxN random alloy…
We have systematically studied the transport properties of the La$_{2-x}$Y$_{x}$CuO$_{4}$(LYCO) films of T'-phase ($0.05\leq x \leq 0.30$). In this nominally "undoped" system, superconductivity was acquired in certain Y doping range ($0.10\leq x \leq 0.20$). Measurements of resistivity, Hall coefficients in normal sta…
We find an unconventional nucleation of low temperature paramagnetic metal (PMM) phase with monoclinic structure from the matrix of high-temperature antiferromagnetic insulator (AFI) phase with tetragonal structure in strongly correlated electronic system $BaCo_{0.9}Ni_{0.1}S_{1.97}$. Such unconventional nucleation le…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic study of the non-equilibrium processes of radiation damage in graphite. Our stud…
We develop a theory to represent dislocated single crystals at the mesoscopic scale by considering concentrated effects, governed by the distribution theory combined with multiple-valued kinematic fields. Our approach gives a new understanding of the continuum theory of defects as developed by Kroener (1980) and other…
Surface-enhanced Raman spectra (SERS) of pyridine have been investigated on the surfaces of the metallic ReO 3 nanocrystals with diameters in the range of 12−32.5 nm. On ReO 3 nanocrystal surfaces, the Raman bands of pyridine generally shift toward lower frequencies, accompanied by enhancement of intensity. The freque…
We have prepared a family of six new bimetallic complexes containing electron-donating trans -{Ru II Cl(pdma) 2 } + [pdma = 1,2-phenylenebis(dimethylarsine)] centers linked to trans -[Ru II Cl(pdma)(2,2‘-bpy)(NO)] (bpy = bipyridyl) or fac -{Re I (biq)(CO) 3 } + -based (biq = 2,2‘-biquinolinyl) electron acceptors. The…
The geometric structures for a novel series of main group 1 and 2 metal atom complexes with planar hexacoordinate carbon dianion (eta6-B6C)2- ligand, involving metallocene-like, K[(eta6-B6C)Ca]n(eta6-B6C)K (n = 1-3) and [(eta6-B6C)Ca]n(eta6-B6C)2- (n = 1, 2), as well as relative pyramidal [(eta6-B6C)M]i- (M = Na, K, a…
Controlled and convenient synthetic approaches for more complex-shaped nanotubes and nanowires of different materials are needed to further advance the field of nanoscience and nanotechnology. In this paper, we report the synthesis and characterization of nonlinear nanopores (such as curved and dendritic nanopores) co…
AP7 and AP24 are mollusk shell proteins which are responsible for aragonite polymorph formation and stabilization within the nacre layer of the Pacific red abalone, Haliotis rufescens. It is known that the 30-AA N-terminal mineral modification domains of both proteins (AP7N, AP24N) possess identical multifunctional mi…
Wetting, evaporative, and pinning strength properties of hydrophilic sites on superhydrophobic, nanostructured surfaces were examined. Understanding these properties is important for surface characterization and designing features in self-cleaning, lotus-leaf-like surfaces. Laser-ablated, hydrophilic spots between 250…
The high-pressure reactivity of isoprene has been studied at room temperature up to 2.6 GPa by using the diamond anvil cell technique in combination with Fourier transform infrared spectroscopy. Both dimerization and polymerization reactions take place above 1.1 GPa. At this pressure, the two processes are well separa…
The vibrational (Raman and IR) spectra of four different periodic mesoporous organosilica (PMO) materials and the corresponding bis-silylated precursors were investigated. An assignment of the most prominent bands was possible with the help of supporting and complimentary theoretical DFT calculations. The hitherto wid…
Understanding the elusive catalytic role of titanium-based additives on the reversible hydrogenation of complex hydrides is an essential step toward developing hydrogen storage materials for the transport sector. Improved bulk diffusion of hydrogen is one of the proposed effects of doping sodium alanate with TiCl3, an…
The use of the (NBu4)2[ReIVCl4(ox)] mononuclear species as a ligand toward divalent first row transition metal ions in the presence of imidazole affords the new trinuclear compounds of formula (NBu4)2[{ReIVCl4(mu-ox)}2MII(Him)2] [NBu4+=tetra-n-butylammonium cation, ox=oxalate dianion, Him=imidazole; M=Mn (1), Co (2),…