Theoretical characterization of the ground state of the alkaline-earth monocarbides: Ordering of the two lower-lying states of the BeC,MgC, and CaC molecules

The two lower-lying electronic states (³Σ⁻ and ⁵Σ⁻) of the BeC, MgC, and CaC molecules were investigated using restricted Hartree-Fock (RHF), generalized valence bond (GVB), and configuration interaction (CI) calculations to establish the relative ordering of those states as a function of the size of the alkaline-earth element. It is shown that as a result of the competition between bonding effects, which predominate for the ³Σ⁻ states, and exchange effects, which stabilize the ⁵Σ⁻ states, the ordering of these states can be reversed as we move from the Be to the Ca atom. For both the BeC and MgC molecules, the ground state was found to be a triplet X³Σ⁻ state, but for the CaC molecule, the high-spin X⁵Σ⁻ becomes more stable. © 1996 John Wiley & Sons, Inc.     

Not All Fluorescent Nanodiamonds Are Created Equal: A Comparative Study

Fluorescent nanodiamonds (FNDs) are vital to many emerging nanotechnological applications, from bioimaging and sensing to quantum nanophotonics. Yet, understanding and engineering the properties of fluorescent defects in nanodiamonds remain challenging. The most comprehensive study to date is presented, of the optical and physical properties of five different nanodiamond samples, in which fluorescent nitrogen‐vacancy (NV) centers are created using different fabrication techniques. The FNDs' fluorescence spectra, lifetime, and spin relaxation time (T₁) are investigated via single‐particle confocal fluorescence microscopy and in ensemble measurements in solution (T₁ excepted). Particle sizes and shapes are determined using scanning electron microscopy and correlated with the optical results. Statistical tests are used to explore correlations between the properties of individual particles and also analyze average results to directly compare different fabrication techniques. Spectral unmixing is used to quantify the relative NV charge‐state (NV^? and NV⁰) contributions to the overall fluorescence. A strong variation is found and quantified in the properties of individual particles within all analyzed samples and significant differences between the different particle types. This study is an important contribution toward understanding the properties of NV centers in nanodiamonds. It motivates new approaches to the improved engineering of NV‐containing nanodiamonds for future applications.     

Classical model for diffusion and thermalization of heavy quarks in a hot medium: memory and out-of-equilibrium effects

We consider a simple model for the diffusion of heavy quarks in a hot bath,modeling the latter by an ensemble of oscillators distributed according to either a thermal distribution or to an out-of-equilibrium distribution with a saturation scale.In this model it is easy to introduce memory effects by changing the distribution of oscillators:we model them by introducing a Gaussian distribution,dN/dω.which can be deformed continuously from a δ-function,giving a Markov dissipation, to a broad kernel with memory.Deriving the equation of motion of the heavy quark in the bath,we remark how dissipation comes out naturally as an effect of the back-reaction of the oscillators on the bath.Moreover,the exact solution of this equation allows to define the thermalization time as the time necessary to remove any memory of the initial conditions.We find that the broadening of the dissipative kernel,while keeping the coupling fixed,lowers the thermalization time.We also derive the fluctuation-dissipation theorem for the bath,and use it to estimate the kinematic regime in which momentum diffusion of the heavy quark dominates over drift.We find that diffusion is more important as long as K_0/ε is small,where K_0 and ε denote the initial energy of the heavy quark and the average energy of the bath,respectively.     

Ambient-Pressure X-ray Photoelectron Spectroscopy to Characterize the Solid/Liquid Interface: Probing the Electrochemical Double Layer

Ambient-pressure X-ray photoelectron spectroscopy (APXPS) has contributed greatly to a wide range of research fields, including environmental science [1 H. Bluhm, Journal of Electron Spectroscopy and Related Phenomena 177, 71–84 (2010).[Crossref], [Web of Science ®] , [Google Scholar]], catalysis [2 D.E. Starr et al., Chemical Society Reviews 42, 5833–5857 (2013).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]], and electrochemistry [3 E.J. Crumlin, H. Bluhm, and Z. Liu, Journal of Electron Spectroscopy and Related Phenomena 190, 84–92 (2013).[Crossref], [Web of Science ®] , [Google Scholar]], to name a few. The use of this technique at synchrotron facilities primarily focused on probing the solid/gas interface; however, it quickly advanced to the probing of liquid/vapor interfaces [4 D.E. Starr et al., Physical Chemistry Chemical Physics 10, 3093–3098 (2008).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar], 5 M.A. Brown et al., Physical Chemistry Chemical Physics 10, 4778–4784 (2008).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]] and solid/liquid interfaces through an X-ray-transparent window [6 J. Kraus et al., Nanoscale 6, 14394–14403 (2014).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]–8 T. Masuda et al., Appl Phys Lett 103 (2013).[Crossref], [Web of Science ®] , [Google Scholar]]. Most recently, combining APXPS with “Tender” X-rays (~2.5 keV to 8 keV) on beamline 9.3.1 at the Advanced Light Source in Lawrence Berkeley National Laboratory (which can generate photoelectrons with much longer inelastic mean free paths) has enabled us to probe the solid/liquid interface without needing a window [9 S. Axnanda et al., Scientific Reports 5 (2015).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]]. This innovation allows us to probe interfacial chemistries of electrochemically controlled solid/liquid interfaces undergoing charge transfer reactions [9 S. Axnanda et al., Scientific Reports 5 (2015).[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]]. These advancements have transitioned APXPS from a traditional surface science tool to an essential interface science technique.     

Impact of PV module configuration on energy yield under realistic conditions

Photovoltaic cell and module manufactures optimise their products according to power measurements performed at a set of standard-test conditions. A key parameter for the financing of a solar project is yield under field or realistic conditions. Field testing modules is time consuming and costly. Hence, we develop a methodology for simulating PV module yield based on the optical, thermal and electrical properties of the components, and the module configuration regarding the cell spacing, interconnection and module layers. With our procedure, we model the performance of standard, half cell and encapsulant free modules in different locations. We present results using our cell to module yield framework for 16 different locations in Australia based on one-minute ground measured solar irradiance and ambient temperature values. We find low-light irradiance losses are directly correlated to the number of cloudy days at a given site. The majority of fielded losses are due to temperature effects, which can be predicted by the average temperature at 3 p.m. We note that wind speed is not accounted for and it will be incorporated in future studies.     

Danckwerts Revisited – The Use of Entropy to Define Scale and Intensity of Segregation

Rényi statistical entropy as a means to quantify mixing in two‐dimensional binary systems is presented. The use of Rényi entropies in defining the scale and intensity of segregation for mixing quality determination is analyzed. Finally, the relationship between the mixing process and the structures generated in the system is explored by using the Rényi entropy as an easy and computationally efficient method to calculate the system spectrum of fractal dimensions.

     

Strong coupling for planar SYM theory: An all-order result

We propose a scheme for determining a generalised scaling function, namely the Sudakov factor in a peculiar double scaling limit for high spin and large twist operators belonging to the sl(2) sector of planar SYM. In particular, we perform explicitly the all-order computation at strong 't Hooft coupling regarding the first (contribution to the) generalised scaling function. Moreover, we compare our asymptotic results with the numerical solutions finding a very good agreement and evaluate numerically the non-asymptotic contributions. Eventually, we illustrate the agreement and prediction on the string side.     

Temperature dependence of the Ho L2‐edge XMCD spectra of Ho6Fe23

An X‐ray magnetic circular dichroism (XMCD) study performed at the Ho L_2,3‐edges in Ho₆Fe₂₃ as a function of temperature is presented. It is demonstrated that the anomalous temperature dependence of the Ho L₂‐edge XMCD signal is due to the magnetic contribution of Fe atoms. By contrast, the Ho L₃‐edge XMCD directly reflects the temperature dependence of the Ho magnetic moment. By combining the XMCD at both Ho L₂‐ and L₃‐edges, the possibility of determining the temperature dependence of the Fe magnetic moment is demonstrated. Then, both μ_Ho(T) and μ_Fe(T) have been determined by tuning only the absorption L‐edges of Ho. This result opens new possibilities of applying XMCD at these absorption edges to obtain quantitative element‐specific magnetic information that is not directly obtained by other experimental tools.     

Origin of the X‐ray magnetic circular dichroism at the L‐edges of the rare‐earths in RxR1−x′Al2 systems

An X‐ray magnetic circular dichroism (XMCD) study performed at the rare‐earth L_2,3‐edges in the R_xR_1?x′Al₂ compounds is presented. It is shown that both R and R′ atoms contribute to the XMCD recorded at the L‐edges of the selected rare‐earth, either R or R′. The amplitude of the XMCD signal is not directly correlated to the magnetization or to the value of the individual (R, R′) magnetic moments, but it is related to the molecular field acting on the rare‐earth tuned in the photoabsorption process. This result closes a longstanding study of the origin of the XMCD at the L‐edge of the rare‐earths in multi‐component systems, allowing a full understanding of the exact nature of these signals.