Electron energy loss spectroscopic study of Cr(CO)6, Mo(CO)6 and W(CO)6 in the vapour phase

Electron energy loss spectra (EELS) of Cr, Mo and W hexacarbonyls in the vapour phase are reported. Most of the bands observed are similar to those in optical spectra, but the two high energy transitions in the 9·8–11·2 eV region are reported here for the first time. Based on the orbital energies from the ultraviolet photoelectron spectra and the electronic transition energies from EELS and earlier optical studies, the molecular energy level schemes of these molecules are constructed.

Implications of the recent high statistics determination of the pion electromagnetic form factor in the timelike region

The recently evaluated two-pion contribution to the muon g - 2 and the phase of the pion electromagnetic form factor in the elastic region, known from pi pi scattering by Fermi-Watson theorem, are exploited by analytic techniques for finding correlations between the coefficients of the Taylor expansion at t = 0 and the values of the form factor at several points in the spacelike region. We do not use specific parametrizations, and the results are fully independent of the unknown phase in the inelastic region. Using for instance, from recent determinations, < r(pi)(2)> = (0.435 +/- 0.005) fm(2) and F(-1.6 GeV2) = 0.243(-0.014)(+0.022), we obtain the allowed ranges 3.75 GeV-4 less than or similar to c less than or similar to 3.98 GeV-4 and 9.91 GeV-6 less than or similar to d less than or similar to 10.46 GeV-6 for the curvature and the next Taylor coefficient, with a strong correlation between them. We also predict a large region in the complex plane where the form factor cannot have zeros.

Radiation induced modifications on microstructure and related properties of high temperature superconductor YBCO

Role of swift heavy ion irradiation on the modification of transport and structural properties of high temperature superconductors is studied. Good quality YBCO thin films prepared by high pressure oxygen sputtering and laser ablation were used in this investigation. Resistivity and atomic force microscopy (AFM) were mainly used to probe superconducting and microstructural modifications resulted from the irradiation of high energy and heavy ions like 100 MeV oxygen and 200 MeV silver. Radiation induced sputtering or erosion is likely to be a major disastrous component of such high energy irradiation that could be powerful in masking phase coherence effects, atleast in grain boundaries. The extent of damage/nature of defects other than columnar defects produced by swift heavy ions is discussed in the light of AFM measurements. The effect of high energy oxygen ion irradiation is anomalous. A clear annealing effect at higher doses is seen. (C) 1999 Elsevier Science B.V. All rights reserved.

Electronic structure of ${\rm Ca}_{1-x}{\rm Sr}_x{\rm VO}_3$: A tale of two energy scales

We investigate the electronic structure of Ca1-xSrxVO3 using photoemission spectroscopy. Core level spectra establish an electronic phase separation at the surface, leading to a distinctly different surface electronic structure compared to the bulk. Analysis of the photoemission spectra of this system allowed us to separate the surface and bulk contributions. These results help us to understand properties related to two vastly differing energy scales, namely the low-energy scale of thermal excitations ( $\sim\!k_{\rm B}T$) and the high-energy scale related to Coulomb and other electronic interactions.

V(2)O(5)-Anchored Carbon Nanotubes for Enhanced Electrochemical Energy Storage

Functionalized multiwalled carbon nanotubes (CNTs) are coated with a 4-5 nm thin layer of V(2)O(5) by controlled hydrolysis of vanadium alkoxide. The resulting V(2)O(5)/CNT composite has been investigated for electrochemical activity with lithium ion, and the capacity value shows both faradaic and capacitive (nonfaradaic) contributions. At high rate (1 C), the capacitive behavior dominates the intercalation as 2/3 of the overall capacity value out of 2700 C/g is capacitive, while the remaining is due to Li-ion intercalation. These numbers are in agreement with the Trasatti plots and are corroborated by X-ray photoelectron spectroscopy (XPS) studies on the V(2)O(5)/CNTs electrode, which show 85% of vanadium in the +4 oxidation state after the discharge at 1 C rate. The cumulative high-capacity value is attributed to the unique property of the nano V(2)O(5)/CNTs composite, which provides a short diffusion path for Lit-ions and an easy access to vanadium redox centers besides the high conductivity of CNTs. The composite architecture exhibits both high power density and high energy density, stressing the benefits of using carbon substrates to design high performance supercapacitor electrodes.

Compiler-assisted energy optimization for clustered VLIW processors

Clustered architecture processors are preferred for embedded systems because centralized register file architectures scale poorly in terms of clock rate, chip area, and power consumption. Although clustering helps by improving the clock speed, reducing the energy consumption of the logic, and making the design simpler, it introduces extra overheads by way of inter-cluster communication. This communication happens over long global wires having high load capacitance which leads to delay in execution and significantly high energy consumption. Inter-cluster communication also introduces many short idle cycles, thereby significantly increasing the overall leakage energy consumption in the functional units. The trend towards miniaturization of devices (and associated reduction in threshold voltage) makes energy consumption in interconnects and functional units even worse, and limits the usability of clustered architectures in smaller technologies. However, technological advancements now permit the design of interconnects and functional units with varying performance and power modes. In this paper, we propose scheduling algorithms that aggregate the scheduling slack of instructions and communication slack of data values to exploit the low-power modes of functional units and interconnects. Finally, we present a synergistic combination of these algorithms that simultaneously saves energy in functional units and interconnects to improves the usability of clustered architectures by achieving better overall energy-performance trade-offs. Even with conservative estimates of the contribution of the functional units and interconnects to the overall processor energy consumption, the proposed combined scheme obtains on average 8% and 10% improvement in overall energy-delay product with 3.5% and 2% performance degradation for a 2-clustered and a 4-clustered machine, respectively. We present a detailed experimental evaluation of the proposed schemes. Our test bed uses the Trimaran compiler infrastructure. (C) 2012 Elsevier Inc. All rights reserved.

Insights into the Fold Organization of TIM Barrel from Interaction Energy Based Structure Networks

There are many well-known examples of proteins with low sequence similarity, adopting the same structural fold. This aspect of sequence-structure relationship has been extensively studied both experimentally and theoretically, however with limited success. Most of the studies consider remote homology or ``sequence conservation'' as the basis for their understanding. Recently ``interaction energy'' based network formalism (Protein Energy Networks (PENs)) was developed to understand the determinants of protein structures. In this paper we have used these PENs to investigate the common non-covalent interactions and their collective features which stabilize the TIM barrel fold. We have also developed a method of aligning PENs in order to understand the spatial conservation of interactions in the fold. We have identified key common interactions responsible for the conservation of the TIM fold, despite high sequence dissimilarity. For instance, the central beta barrel of the TIM fold is stabilized by long-range high energy electrostatic interactions and low-energy contiguous vdW interactions in certain families. The other interfaces like the helix-sheet or the helix-helix seem to be devoid of any high energy conserved interactions. Conserved interactions in the loop regions around the catalytic site of the TIM fold have also been identified, pointing out their significance in both structural and functional evolution. Based on these investigations, we have developed a novel network based phylogenetic analysis for remote homologues, which can perform better than sequence based phylogeny. Such an analysis is more meaningful from both structural and functional evolutionary perspective. We believe that the information obtained through the ``interaction conservation'' viewpoint and the subsequently developed method of structure network alignment, can shed new light in the fields of fold organization and de novo computational protein design.

Efficient energy transport in photosynthesis: roles of coherence and entanglement

Recently it has been discovered---contrary to expectations of physicists as well as biologists---that the energy transport during photosynthesis, from the chlorophyll pigment that captures the photon to the reaction centre where glucose is synthesised from carbon dioxide and water, is highly coherent even at ambient temperature and in the cellular environment. This process and the key molecular ingredients that it depends on are described. By looking at the process from the computer science view-point, we can study what has been optimised and how. A spatial search algorithmic model based on robust features of wave dynamics is presented.

Two-pion low-energy contribution to the muon g-2 with improved precision from analyticity and unitarity

The two-pion contribution from low energies to the muon magnetic moment anomaly, although small, has a large relative uncertainty since in this region the experimental data on the cross sections are neither sufficient nor precise enough. It is therefore of interest to see whether the precision can be improved by means of additional theoretical information on the pion electromagnetic form factor, which controls the leading-order contribution. In the present paper, we address this problem by exploiting analyticity and unitarity of the form factor in a parametrization-free approach that uses the phase in the elastic region, known with high precision from the Fermi-Watson theorem and Roy equations for pi pi elastic scattering as input. The formalism also includes experimental measurements on the modulus in the region 0.65-0.70 GeV, taken from the most recent e(+)e(-) ->pi(+)pi(-) experiments, and recent measurements of the form factor on the spacelike axis. By combining the results obtained with inputs from CMD2, SND, BABAR, and KLOE, we make the predictions a(mu)(pi pi,LO)2m(pi), 0.30 GeV] = (0.553 +/- 0.004) x 10(-10) and a(mu)(pi pi,LO)0.30 GeV; 0.63 GeV] = (133.083 +/- 0.837) x 10(-10). These are consistent with the other recent determinations and have slightly smaller errors.

Designing one dimensional Co-Ni/Co3O4-NiO core/shell nano-heterostructure electrodes for high-performance pseudocapacitor

A high-performance supercapacitor electrode based on unique 1D Co-Ni/Co3O4-NiO core/shell nano-heterostructures is designed and fabricated. The nano-heterostructures exhibit high specific capacitance (2013 F g(-1) at 2.5 A g(-1)), high energy and power density (23Wh kg(-1) and 5.5kW kg(-1), at the discharge current density of 20.8 A g(-1)), good capacitance retention and long cyclicality. The remarkable electrochemical property of the large surface area nano-heterostructures is demonstrated based on the effective nano-architectural design of the electrode with the coexistence of the two highly redox active materials at the surface supported by highly conducting metal alloy channel at the core for faster charge transport. (C) 2014 AIP Publishing LLC.

Germanane: a Low Effective Mass and High Bandgap 2-D Channel Material for Future FETs

We investigate the electronic properties of Germanane and analyze its importance as 2-D channel material in switching devices. Considering two types of morphologies, namely, chair and boat, we study the real band structure, the effective mass variation, and the complex band structure of unstrained Germanane by density-functional theory. The chair morphology turns out to be a more effective channel material for switching devices than the boat morphology. Furthermore, we study the effect of elastic strain, van der Waals force, and vertical electric field on these band structure properties. Due to its very low effective mass with relatively high-energy bandgap, in comparison with the other 2-D materials, Germanane appears to provide superior performance in switching device applications.

Unzipping Carbon Nanotubes at High Impact

The way nanostructures behave and mechanically respond to high impact collision is a topic of intrigue. For anisotropic nanostructures, such as carbon nanotubes, this response will be complicated based on the impact geometry. Here we report the result of hypervelocity impact of nanotubes against solid targets and show that impact produces a large number of defects in the nanotubes, as well as rapid atom evaporation, leading to their unzipping along the nanotube axis. Fully atomistic reactive molecular dynamics simulations are used to gain further insights of the pathways and deformation and fracture mechanisms of nanotubes under high energy mechanical impact. Carbon nanotubes have been unzipped into graphene nanoribbons before using chemical treatments but here the instability of nanotubes against formation, fracture, and unzipping is revealed purely through mechanical impact. defect

Sulfate Chemistry for High-Voltage Insertion Materials: Synthetic, Structural and Electrochemical Insights

Rechargeable batteries based on Li and Na ions have been growing leaps and bounds since their inception in the 1970s. They enjoy significant attention from both the fundamental science point of view and practical applications ranging from portable electronics to hybrid vehicles and grid storage. The steady demand for building better batteries calls for discovery, optimisation and implementation of novel positive insertion (cathode) materials. In this quest, chemists have tried to unravel many future cathode materials by taking into consideration their eco-friendly synthesis, material/process economy, high energy density, safety, easy handling and sustainability. Interestingly, sulfate-based cathodes offer a good combination of sustainable syntheses and high energy density owing to their high-voltage operation, stemming from electronegative SO42- units. This review delivers a sneak peak at the recent advances in the discovery and development of sulfate-containing cathode materials by focusing on their synthesis, crystal structure and electrochemical performance. Several family of cathodes are independently discussed. They are 1) fluorosulfates AMSO(4)F], 2) bihydrated fluorosulfates AMSO(4)F2H(2)O], 3) hydroxysulfate AMSO(4)OH], 4) bisulfates A(2)M(SO4)(2)], 5) hydrated bisulfates A(2)M(SO4)(2)nH(2)O], 6) oxysulfates Fe-2(SO4)(2)O] and 7) polysulfates A(2)M(2)(SO4)(3)]. A comparative study of these sulfate-based cathodes has been provided to offer an outlook on the future development of high-voltage polyanionic cathode materials for next-generation batteries.

Three-Dimensional Nanoarchitecture of BiFeO3 Anchored TiO2 Nanotube Arrays for Electrochemical Energy Storage and Solar Energy Conversion

Here, we report the synthesis of TiO2/BiFeO3 nano-heterostnicture (NH) arrays by anchoring BiFeO3 (BFO) particles on on TiO2 nanotube surface and investigate their pseudocapacitive and photoelectrochemical properties considering their applications in green energy fields. The unique TiO2/BFO NHs have been demonstrated both as energy conversion and storage materials. The capacitive behavior of the NHs has been found to be significantly higher than that of the pristine TiO2 NTs, which is mainly due to the anchoring of redox active BFO nanoparticles. A specific capacitance of about 440 F g(-1) has been achieved for this NHs at a current density of 1.1 A g(-1) with similar to 80% capacity retention at a current density of 2.5 A g(-1). The NHs also exhibit high energy and power performance (energy density of 46.5 Wh kg(-1) and power density of 1.2 kW kg(-1) at a current density of 2.5 A g(-1)) with moderate cycling stability (92% capacity retention after 1200 cycles). Photoelectrochemical investigation reveals that the photocurrent density of the NHs is almost 480% higher than the corresponding dark current and it shows significantly improved photoswitching performance as compared to pure TiO2 nanotubes, which has been demonstrated based the interfacial type-II band alignment between TiO2 and BFO.