Structural and electronic properties of potassium-doped 1,2;8,9-dibenzopentacene superconductor: comparing with doped [7]phenacenes

Polycyclic aromatic hydrocarbons doped by metal have exhibited the potential of high temperature superconductivity. Understanding the basic properties of materials is the key to reveal the superconductivity. Here, a systemically theoretical study has been done to explore crystal structures and electronic properties of pristine and potassium-doped 1,2;8,9-dibenzopentacene, compared with [7]phenacenes case. We determined that vdW-DF2 functional is more suitable to describe the non-local interaction in a molecular crystal. Based on this functional, we predicted the crystal structures and investigated in detail the K atomic positions in a system. It was found that the intralayer doping leads to lower total energy. From the calculated formation energy, for each 1,2;8,9-dibenzopentacene molecule, the doping of two electrons is more stable under the relatively K-poor condition while the doping of four electrons is more stable under the K-rich condition. Between these two phases, the three-electron doping phase stabilises in a narrow region of K chemical potential. Combining with the electronic states at Fermi level, we analysed the reasons of superconductivity enhancement in doped 1,2;8,9-dibenzopentacene. This work further deepens the understanding of 1,2;8,9-dibenzopentacene superconductor.     

170 keV Proton radiation effects on low-frequency noise of bipolar junction transistors

In this paper, the electrical properties and low-frequency noise for bipolar junction transistors irradiated by 170?keV proton are examined. The result indicates that for the sample under proton irradiation with fluence 1.25?×?10^14?p/cm², base current I_B in low bias range (V_BE < 0.7?V) increases due to superimposition of radiation-induced recombination current, while the gain decreases significantly. Meanwhile, the low-frequency noise increases in the proton-irradiated sample. By analysis of evolution of parameters extracted from low-frequency noise power spectra, it is demonstrated that radiation-induced noise is mainly originated from carrier fluctuation modulated by generation–recombination centers (G–R centers) located at the interface of Si/SiO₂, which are introduced by proton-radiation-induced defects. It is also confirmed that the electrical properties and noise behavior of irradiated sample are mostly affected by the carrier recombination process caused by G–R centers at the interface of Si/SiO₂ than by G–R centers in EB junctions.     

Effect of bromine substituent on optical properties of aryl compounds

Substituents significantly affect optical properties of organic compounds. In this study, a series of organic compounds were synthesized. Ultraviolet‐visible and cyclic voltammetry spectra were determined. The relationships between the number of π electron in an aryl ring and the redshift (and molecular orbital energy levels) were studied. To investigate mechanisms of the bromine substituent effects, theoretical calculations were carried out. Ultraviolet‐visible spectra of bromine‐containing compounds exhibit obvious redshifts (0.04‐0.17 eV) of the maximal absorption wavelengths and enhanced absorbance (11%‐57%) compared with corresponding reference compounds. The lowest unoccupied and highest occupied molecular orbital energy levels of compounds containing bromine substituents are 0.05 to 0.60 and 0.02 to 0.40 eV lower than that of corresponding reference compounds. On the whole, the redshifts and the reduced molecular orbital energy levels caused by bromine substituent decrease with the increase in the number of π electron in an aryl ring. The effects would be attributed to strong p‐π conjugation between p electron in the bromine substituent and π electrons in aryl rings. Therefore, this paper suggests a useful way for tuning optical absorption and molecular orbital energy levels of aryl compounds.     

Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms

A novel stable energetic compound (E)‐1,2‐diamino‐1,2‐dinitrodiboron (DANB) was theoretically designed based on the structure of 1,1‐diamino‐2,2‐dinitroethene (FOX‐7). Atomization method in combination with Hess' law was used to predict the heat of formation. The detonation velocity (D) and detonation pressure (P) of DANB were approximatively estimated by using Kamlet–Jacobs equations. As a result, DANB has huge heat of formation (2013.5 kJ/mol) and specific enthalpy of combustion (?26.4 kJ/g). Furthermore, DANB possesses high crystal density (1.85 g/cm³) and heat of detonation (5476.0 cal/g), which lead to surprising detonation performance (D = 10.72 km/s, P = 51.9 GPa) that is greater than those of FOX‐7 (D = 8.63 km/s, P = 34.0 GPa) and CL‐20 (D = 9.62 km/s, P = 44.1 GPa). More importantly, DANB is very stable because its bond dissociation energy of the weakest bond (BDE = 357.8 kJ/mol) is larger than those of the most common explosives, such as FOX‐7 (BDE = 200.4 kJ/mol), CL‐20(BDE = 209.2 kJ/mol), HMX(BDE = 165.7 kJ/mol), and RDX (BDE = 161.4 kJ/mol). Therefore, our results show that DANB is a promising candidate for stable and powerful energetic material.     

Concurrent Detection of Protein Adsorption on Mixed Nanoparticles by Differential Centrifugal Sedimentation

In mixtures of nanoparticles of various sizes or compositions, monitoring protein partitioning on their surfaces provides important information about particle–protein interactions during competitive adsorption. Utilizing the size‐resolving capability of differential centrifugal sedimentation, the adsorption of bovine serum albumin on multisize gold nanoparticles with diameters ranging from 20 to 100 nm or gold, silver, and silica nanoparticles with similar diameter can be concurrently observed. This method can be used to gain insight into nanoparticle–protein interactions based on analyses of curvature and relative abundance.     

A three‐crystal spectrometer for high‐energy resolution fluorescence‐detected X‐ray absorption spectroscopy and X‐ray emission spectroscopy at SSRF

A Johann‐type spectrometer for the study of high‐energy resolution fluorescence‐detected X‐ray absorption spectroscopy, X‐ray emission spectroscopy and resonant inelastic X‐ray scattering has been developed at BL14W1 X‐ray absorption fine structure spectroscopy beamline of Shanghai Synchrotron Radiation Facility. The spectrometer consists of three crystal analyzers mounted on a vertical motion stage. The instrument is scanned vertically and covers the Bragg angle range of 71.5–88°. The energy resolution of the spectrometer ranges from sub‐eV to a few eV. The spectrometer has a solid angle of about 1.87 × 0^?3 of 4π sr, and the overall photons acquired by the detector could be 10⁵ counts per second for the standard sample. The performances of the spectrometer are illustrated by the three experiments that are difficult to perform with the conventional absorption or emission spectroscopy. Copyright © 2016 John Wiley & Sons, Ltd.     

Development of picosecond time‐resolved X‐ray absorption spectroscopy by high‐repetition‐rate laser pump/X‐ray probe at Beijing Synchrotron Radiation Facility

A new setup and commissioning of transient X‐ray absorption spectroscopy are described, based on the high‐repetition‐rate laser pump/X‐ray probe method, at the 1W2B wiggler beamline at the Beijing Synchrotron Radiation Facility. A high‐repetition‐rate and high‐power laser is incorporated into the setup with in‐house‐built avalanche photodiodes as detectors. A simple acquisition scheme was applied to obtain laser‐on and laser‐off signals simultaneously. The capability of picosecond transient X‐ray absorption spectroscopy measurement was demonstrated for a photo‐induced spin‐crossover iron complex in 6 mM solution with 155 kHz repetition rate.     

Some New Properties of Quantum Correlations

Quantum coherence measures the correlation between different measurement results in a single-system, while entanglement and quantum discord measure the correlation among different subsystems in a multipartite system. In this paper, we focus on the relative entropy form of them, and obtain three new properties of them as follows: 1) General forms of maximally coherent states for the relative entropy coherence, 2) Linear monogamy of the relative entropy entanglement, and 3) Subadditivity of quantum discord. Here, the linear monogamy is defined as there is a small constant as the upper bound on the sum of the relative entropy entanglement in subsystems.     

Statistical Entropy of Black Hole without Truncation Factor

The scatting probability of scalar particles near the event horizon is obtained by solving Klein-Gordon equation in curved space-time. By considering the reaction of a black hole radiation in space-time background, we find that Hawking radiation is not a strictly pure thermal-spectrum and scatting probability is related to the B-H entropy change of black hole. The statistical entropy of black hole is calculated based on the relations between entropy and thermodynamic probability of a macroscopic state in statistical equilibrium. The results show that the statistical entropy of black hole without using any truncation factor is proportional to the area of event horizon.