Structure of Ce1-xSnxO2 and its relation to oxygen storage property from first-principles analysis

CeO2-SnO2 solid solution has been reported to possess high oxygen storage/release property which possibly originates from local structural distortion. We have performed first-principles based density functional calculations of Ce1-xSnxO2 structure (x=0, 0.25, 0.5, 1) to understand its structural stability in fluorite in comparison to rutile structure of the other end-member SnO2, and studied the local structural distortion induced by the dopant Sn ion. Analysis of relative energies of fluorite and rutile phases of CeO2, SnO2, and Ce1-xSnxO2 indicates that fluorite structure is the most stable for Ce1-xSnxO2 solid solution. An analysis of local structural distortions reflected in phonon dispersion show that SnO2 in fluorite structure is highly unstable while CeO2 in rutile structure is only weakly unstable. Thus, Sn in Ce1-xSnxO2-fluorite structure is associated with high local structural distortion whereas Ce in Ce1-xSnxO2-rutile structure, if formed, will show only marginal local distortion. Determination of M-O (M=Ce or Sn) bond lengths and analysis of Born effective charges for the optimized structure of Ce1-xSnxO2 show that local coordination of these cations changes from ideal eightfold coordination expected of fluorite lattice to 4+4 coordination, leading to generation of long and short Ce-O and Sn-O bonds in the doped structure. Bond valence analyses for all ions show the presence of oxygen with bond valence similar to 1.84. These weakly bonded oxygen ions are relevant for enhanced oxygen storage/release properties observed in Ce1-xSnxO2 solid solution. (C) 2010 American Institute of Physics.

Atomically resolved scanning tunneling microscopy on perovskite manganite single crystals

Atomically resolved scanning tunneling microscopy was conducted on cleaved single crystals of the cubic perovskite Pr0.68Pb0.32MnO3.Several different surface configurations could be resolved including a frequent square arrangement with atomic distances in excellent agreement to the bulk lattice constant of the cubic structure. We also observed stripe formation and a surface reconstruction. The latter is likely related to a polar rare earth-oxygen terminated surface. (C) 2010 American Institute of Physics.

Observation of Electroweak Single Top-Quark Production

We report the first observation of single top quark production using 3.2 fb^-1 of pbar p collision data with sqrt{s}=1.96 TeV collected by the Collider Detector at Fermilab. The significance of the observed data is 5.0 standard deviations, and the expected sensitivity for standard model production and decay is in excess of 5.9 standard deviations. Assuming m_t=175 GeV/c^2, we measure a cross section of 2.3 +0.6 -0.5 (stat+syst) pb, extract the CKM matrix element value |V_{tb}|=0.91 +-0.11 (stat+syst) 0.07(theory), and set the limit |V_{tb}|>0.71 at the 95% C.L.

Raman spectra of single crystals of dicarboxylic acids - Part I. β-malonic acid and β-succinic acid

Raman spectra of single crystals of β-malonic acid and β-succinic acid have been photographed using λ 2536·5 radiation. 32 Raman lines have been recorded in the case of β-malonic acid. Of these 21 lines have been recorded for the first time. The three intense lattice lines at 52, 90 and 144 cm.-1 have been attributed to rotational lattice oscillations. 29 Raman lines in the case of β-succinic acid have been recorded. The entire lattice spectrum and many internal frequencies have been recorded for the first time. The three intense lattice lines at 80, 135 and 160 cm.-1 have been assigned to the rotational oscillations of the two molecules of the succinic acid in the unit cell.

Single-Shot Preparation of Crystalline Nanoplate LiFePO4 by a Simple Polyol Route

Nanoplate LiFePO4 is synthesized by a polyol route starting from only two reactants, namely, FePO4 and LiOH. The crystalline compound forms by refluxing a tetraethylene glycol solution consisting of FePO4 and LiOH at 335 degrees C without further heating of the reaction product.The nanoplates have average dimensions of 30 nm width and 160 nm length, as measured from transmission electron microscopy micrographs.The surface area of the LiFePO4 sample is 38 m(2) g(-1). Also, the sample is porous with a broadly distributed pore around 50 nm. The electrodes fabricated out of the nanoplate of LiFePO4 exhibit a high electrochemical activity. Discharge capacity values measured are 160 and 100 mAh g(-1) at 0.15C and 3.45C, respectively. A stable capacity of about 155 mAh g(-1) is measured at 0.2C over a 50 charge-discharge cycle. (C) 2010 The Electrochemical Society. [DOI: 10.1149/1.3425730] All rights reserved.

Enhanced Ion Anisotropy by Nonconventional Coordination Geometry: Single-Chain Magnet Behavior for a [{(FeL)-L-II}(2){Nb-IV(CN)(8)}] Helical Chain Compound Designed with Heptacoordinate Fe-II

Nonconventional heptacoordination in combination with efficient magnetic exchange coupling is shown to yield a 1-D heteronuclear {(FeNbIV)-Nb-II} compound with remarkable magnetic features when compared to other Fe(II)-based single chain magnets (SCM). Cyano-bridged heterometallic {3d-4d} and {3d-5d} chains are formed upon assembling Fe(II) bearing a pentadentate macrocycle as the blocking ligand with octacyano metallates, [M(CN)(8)](4-) (M = Nb-IV, Mo-IV, W-IV.) X-ray diffraction (single-crystal and powder) measurements reveal that the [{(H2O)Fe(L-1)}{M(CN)(8)}{Fe(L-1)}](infinity) architectures consist of isomorphous 1-D polymeric structures based on the alternation of {Fe(L-1)}(2+) and {M(CN)(8)}(4-) units (L-1 stands for the pentadentate macrocycle). Analysis of the magnetic susceptibility behavior revealed cyano-bridged {Fe-Nb} exchange interaction to be antiferromagnetic with J = -20 cm(-1) deduced from fitting an Ising model taking into account the noncollinear spin arrangement. For this ferrimagnetic chain a slow relaxation of its magnetization is observed at low temperature revealing a SCM behavior with Delta/k(B) = 74 K and tau(0) = 4.6 x 10(-11) s. The M versus H behavior exhibits a hysteresis loop with a coercive field of 4 kOe at 1 K and reveals at 380 mK magnetic avalanche processes, i.e., abrupt reversals in magnetization as H is varied. The origin of these characteristics is attributed to the combination of efficient {Fe-Nb} exchange interaction and significant anisotropy of the {Fe(L-1)) unit. High field EPR and magnetization experiments have revealed for the parent compound [Fe(L-1)(H2O)(2)]Cl-2 a negative zero field splitting parameter of D approximate to -17 cm(-1). The crystal structure, magnetic behavior, and Mossbauer data for [Fe(L-1)(H2O)(2)]Cl-2 are also reported.

Enhanced Ion Anisotropy by Nonconventional Coordination Geometry: Single-Chain Magnet Behavior for a [{(FeL)-L-II}(2){Nb-IV(CN)(8)}] Helical Chain Compound Designed with Heptacoordinate Fe-II

Nonconventional heptacoordination in combination with efficient magnetic exchange coupling is shown to yield a 1-D heteronuclear {(FeNbIV)-Nb-II} compound with remarkable magnetic features when compared to other Fe(II)-based single chain magnets (SCM). Cyano-bridged heterometallic {3d-4d} and {3d-5d} chains are formed upon assembling Fe(II) bearing a pentadentate macrocycle as the blocking ligand with octacyano metallates, [M(CN)(8)](4-) (M = Nb-IV, Mo-IV, W-IV.) X-ray diffraction (single-crystal and powder) measurements reveal that the [{(H2O)Fe(L-1)}{M(CN)(8)}{Fe(L-1)}](infinity) architectures consist of isomorphous 1-D polymeric structures based on the alternation of {Fe(L-1)}(2+) and {M(CN)(8)}(4-) units (L-1 stands for the pentadentate macrocycle). Analysis of the magnetic susceptibility behavior revealed cyano-bridged {Fe-Nb} exchange interaction to be antiferromagnetic with J = -20 cm(-1) deduced from fitting an Ising model taking into account the noncollinear spin arrangement. For this ferrimagnetic chain a slow relaxation of its magnetization is observed at low temperature revealing a SCM behavior with Delta/k(B) = 74 K and tau(0) = 4.6 x 10(-11) s. The M versus H behavior exhibits a hysteresis loop with a coercive field of 4 kOe at 1 K and reveals at 380 mK magnetic avalanche processes, i.e., abrupt reversals in magnetization as H is varied. The origin of these characteristics is attributed to the combination of efficient {Fe-Nb} exchange interaction and significant anisotropy of the {Fe(L-1)) unit. High field EPR and magnetization experiments have revealed for the parent compound [Fe(L-1)(H2O)(2)]Cl-2 a negative zero field splitting parameter of D approximate to -17 cm(-1). The crystal structure, magnetic behavior, and Mossbauer data for [Fe(L-1)(H2O)(2)]Cl-2 are also reported.

Building Information Modelling – Experts´ Views on Standardisation and Industry Deployment

The goal of the single building information model has existed for at least thirty years and various standards have been published leading up to the ten-year development of the Industry Foundation Classes. These have been initiatives from researchers, software developers and standards committees. Now large property owners are becoming aware of the benefits of moving IT tools from specific applications towards more comprehensive solutions. This study addresses the state of Building Information Models and the conditions necessary for them to become more widely used. It is a qualitative study based on information from a number of international experts and has asked a series of questions about the feasibility of BIMs, the conditions necessary for their success, and the role of standards with particular reference to the IFCs. Some key statements were distilled from the diverse answers received and indicate that BIM solutions appear too complex for many and may need to be applied in limited areas initially. Standards are generally supported but not applied rigorously and a range of these are relevant to BIM. Benefits will depend upon the building procurement methods used and there should be special roles within the project team to manage information. Case studies are starting to appear and these could be used for publicity. The IFCs are rather oversold and their complexities should be hidden within simple-to-use software. Inevitably major questions remain and property owners may be the key to answering some of these. A framework for presenting standards, backed up by case studies of successful projects, is the solution proposed to provide better information on where particular BIM standards and solutions should be applied in building projects.

Non-destructive discrimination of Bell states by NMR using a single ancilla qubit

Discrimination of Bell states plays an important role in a number of quantum computational protocols such as teleportation and secret sharing. However, most of the protocols dealing with Bell state discrimination in the literature either involve performing correlated measurements or destroying the entanglement of the system. Here, we demonstrate an NMR-based experimental realization of a protocol for Bell state discrimination, following a scheme proposed by Gupta et al (quant-ph/0504183v1, 23 April 2005), which does not destroy the Bell state under consideration. Using the proposed protocol, one can deterministically distinguish the Bell states, without performing a measurement using the entangled basis. State discrimination is performed through two independent measurements on one ancilla qubit, which leaves the Bell states unchanged.

Note: Dynamic point spread function for single and multiphoton fluorescence microscopy

We propose and demonstrate a dynamic point spread function (PSF) for single and multiphoton fluorescence microscopy. The goal is to generate a PSF whose shape and size can be maneuvered from highly localized to elongated one, thereby allowing shallow-to-depth excitation capability during active imaging. The PSF is obtained by utilizing specially designed spatial filter and dynamically altering the filter parameters. We predict potential applications in nanobioimaging and fluorescence microscopy.

Note: Dynamic point spread function for single and multiphoton fluorescence microscopy

We propose and demonstrate a dynamic point spread function (PSF) for single and multiphoton fluorescence microscopy. The goal is to generate a PSF whose shape and size can be maneuvered from highly localized to elongated one, thereby allowing shallow-to-depth excitation capability during active imaging. The PSF is obtained by utilizing specially designed spatial filter and dynamically altering the filter parameters. We predict potential applications in nanobioimaging and fluorescence microscopy.

Single-File Diffusion of Confined Water Inside SWNTs: An NMR Study

We report a nuclear magnetic resonance (NMR) study of confined water inside similar to 1.4 nm diameter single-walled carbon nanotubes (SWNTs). We show that the confined water does not freeze even up to 223 K. A pulse field gradient (PFG) NMR method is used to determine the mean squared displacement (MSD) of the water molecules inside the nanotubes at temperatures below 273 K, where the bulk water outside the nanotubes freezes and hence does not contribute to the proton NMR signal. We show that the mean squared displacement varies as the square root of time, predicted for single-file diffusion in a one-dimensional channel. We propose a qualitative understanding of our results based on available molecular dynamics simulations.

Single-File Diffusion of Water Inside Narrow Carbon Nanorings

We use atomistic molecular dynamics (MD) simulations to study the diffusion of water molecules confined inside narrow (6,6) carbon nanorings. The water molecules form two oppositely polarized chains. It is shown that the effective interaction between these two chains is repulsive in nature. The computed mean-squared displacement (MSD) clearly shows a scaling with time similar to t(1/2), which is consistent with single-file diffusion (SFD). The time up to which the water molecules undergo SFD is shown to be the lifetime of the water molecules inside these chains. Simulations of "uncharged" water molecules inside the nanoring show the formation of several water chains and yield SFD. These observations conclusively prove that the diffusion is Fickian when there is a single chain of water and SFD is observed only when two or more chains are present.

Modelling and Forecasting Property Rents and Returns (summary section only)

Recently, focus of real estate investment has expanded from the building-specific level to the aggregate portfolio level. The portfolio perspective requires investment analysis for real estate which is comparable with that of other asset classes, such as stocks and bonds. Thus, despite its distinctive features, such as heterogeneity, high unit value, illiquidity and the use of valuations to measure performance, real estate should not be considered in isolation. This means that techniques which are widely used for other assets classes can also be applied to real estate. An important part of investment strategies which support decisions on multi-asset portfolios is identifying the fundamentals of movements in property rents and returns, and predicting them on the basis of these fundamentals. The main objective of this thesis is to find the key drivers and the best methods for modelling and forecasting property rents and returns in markets which have experienced structural changes. The Finnish property market, which is a small European market with structural changes and limited property data, is used as a case study. The findings in the thesis show that is it possible to use modern econometric tools for modelling and forecasting property markets. The thesis consists of an introduction part and four essays. Essays 1 and 3 model Helsinki office rents and returns, and assess the suitability of alternative techniques for forecasting these series. Simple time series techniques are able to account for structural changes in the way markets operate, and thus provide the best forecasting tool. Theory-based econometric models, in particular error correction models, which are constrained by long-run information, are better for explaining past movements in rents and returns than for predicting their future movements. Essay 2 proceeds by examining the key drivers of rent movements for several property types in a number of Finnish property markets. The essay shows that commercial rents in local markets can be modelled using national macroeconomic variables and a panel approach. Finally, Essay 4 investigates whether forecasting models can be improved by accounting for asymmetric responses of office returns to the business cycle. The essay finds that the forecast performance of time series models can be improved by introducing asymmetries, and the improvement is sufficient to justify the extra computational time and effort associated with the application of these techniques.

3D shape extraction of human face in presence of facial hair: A profilometric approach

The increasing use of 3D modeling of Human Face in Face Recognition systems, User Interfaces, Graphics, Gaming and the like has made it an area of active study. Majority of the 3D sensors rely on color coded light projection for 3D estimation. Such systems fail to generate any response in regions covered by Facial Hair (like beard, mustache), and hence generate holes in the model which have to be filled manually later on. We propose the use of wavelet transform based analysis to extract the 3D model of Human Faces from a sinusoidal white light fringe projected image. Our method requires only a single image as input. The method is robust to texture variations on the face due to space-frequency localization property of the wavelet transform. It can generate models to pixel level refinement as the phase is estimated for each pixel by a continuous wavelet transform. In cases of sparse Facial Hair, the shape distortions due to hairs can be filtered out, yielding an estimate for the underlying face. We use a low-pass filtering approach to estimate the face texture from the same image. We demonstrate the method on several Human Faces both with and without Facial Hairs. Unseen views of the face are generated by texture mapping on different rotations of the obtained 3D structure. To the best of our knowledge, this is the first attempt to estimate 3D for Human Faces in presence of Facial hair structures like beard and mustache without generating holes in those areas.