The magnetic properties of Be-codoped GaMnN grown via molecular beam epitaxy

GaMnN and Be-codoped GaMnN were grown via molecular beam epitaxy using a single GaN precursor and their structural and magnetic properties were examined. X-ray diffraction and superconducting quantum interference device (SQUID) measurements revealed that the grown layers are homogeneous without precipitates. The saturation magnetization of GaMnN has increased from ∼4 to ∼16 emu/cm³ via codoping of Be. The d–d exchange interaction between Mn atoms was discussed for the ferromagnetism of GaMnN.     

An electrochemically controllable nanomechanical molecular system utilizing edge-to-face and face-to-face aromatic interactions

[formula: see text] A new molecular system, 2,11-dithio[4,4]metametaquinocyclophane containing a quinone moiety, was designed and synthesized. As the quinone moiety can readily be converted into an aromatic pi-system (hydroquinone) upon reduction, the nanomechanical molecular cyclophane system exhibits a large flapping motion like a molecular flipper from the electrochemical redox process. The conformational changes upon reduction and oxidation are caused by changes of nonbonding interaction forces (devoid of bond formation/breaking) from the edge-to-face to face-to-face aromatic interactions and vice versa, respectively.     

Orbital hybridization and charge transfer in carbon nanopeapods

We investigate the electronic structure of the fullerenes encapsulated inside carbon nanotubes, the so-called nanopeapods, using the first-principles study. The orbital hybridization of LUMO+1 (the state above the lowest unoccupied molecular orbital) of C60, rather than LUMO as previously proposed, with the nanotube states explains the peak at approximately 1 eV in recent scanning-tunneling-spectroscopy (STS) data. For the endohedral metallofullerenes nested in the strained nanotube, the charge transfer shifts the relative energy levels of the different states and produces a spatial modulation of the energy gap in agreement with another STS experiment.     

Structural deformation and intertube conductance of crossed carbon nanotube junctions

We present a first-principles study of the structure and quantum electronic conductance of junctions consisting of two crossed (5,5) single-walled carbon nanotubes. The structures are determined by constrained minimization of total energy at a given force between the two tubes, simulating the effects of substrate-tube attraction or an applied force. We find that the intertube contact distance is very sensitive to the applied force in the range of 0--10 nN. The intertube conductance is sizable for realistic deformation expected from substrate interaction. The results explain the recent transport data on crossed nanotubes and show that these systems may be potentially useful as electromechanical devices.     

Effects of pressure on the compressibility and crystallization of fiber-forming polymers

The effects of pressure on the compressibility and crystallization of three fiber-forming polymers, poly(tetramethylene terephthalate), nylon 66, and Qiana® nylon, have been studied. The Instron capillary rheometer was adapted as a high-pressure dilatometer for all the high-pressure experiments. The compressibility results reaffirmed that polymers are highly compressible, and their compressibilities are nonlinear at temperatures above the glass transition temperatures. Polymer melts show higher compressibility than do polymers in the solid state. The kinetics of crystallization of these polymer melts under high pressures were studied. Analysis of the data revealed low Avrami exponents at high pressures. It seems that the kinetics of crystallization of these polymers from the melt under high pressure are different from those at normal pressure. Crystallization temperatures of these polymers were also measured. The crystallization temperatures are considerably higher at higher pressures.     

Valence charge distribution and electric field gradients in GaAsAlAs mixed crystals

Electric field gradients at the arsenic sites in the GaAsAlAs mixed compounds are calculated using the self-consistent pseudo-potential method. The result is in good agreement with recent nuclear quadrupole resonance (NQR) experiments and supports the interpretation that the NQR splittings arise from an Al ion relacing one of the four Ga ions near an As site.     

Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers

We perform an extensive combinatorial search for optimal nanostructured hydrogen-storage materials among various metal-decorated polymers using first-principles density-functional calculations. We take into account the zero-point vibration as well as the pressure- and temperature-dependent adsorption-desorption probability of hydrogen molecules. An optimal material we identify is Ti-decorated cis-polyacetylene with reversibly usable gravimetric and volumetric density of 7.6 wt % and 63 kg/m(3), respectively, near ambient conditions. We also propose "thermodynamically usable hydrogen capacity" as a criterion for comparing different storage materials.