Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₆ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.     

Effects of Cooling Rate and Component on the Microstructure and Mechanical Properties of Mg–Zn–Y Alloys

The microstructure and mechanical properties of Mg–6Zn–1Y and Mg–6Zn–3Y(wt%) alloys under different cooling rates were investigated. The results show that the second dendrite arm spacing(SDAS) of Mg–6Zn–1Y and Mg–6Zn–3Y is reduced by 32 and 30% with increasing cooling rates(Rc) from 10.2 to 23 K/s, which can be predicted using a empirical model of SDAS=68 R 0:45:45cand SDAS=73 R 0c, respectively. The compressive strength of both alloys increases with increasing the cooling rate, which is attributed to the increase of volume fraction(Vf) of secondary phases under high cooling rate. The interaction of the cooling rate and component with SDAS has been theoretically analyzed using interdependence theory.     

Process and joint quality of ultrasonic vibration enhanced friction stir lap welding

In order to improve the process effectiveness and joint quality, ultrasonic vibrations were integrated with friction stir lap welding. Effect of ultrasonic exertion on the process and joint quality of AA 6061-T6 were investigated. Upon ultrasonic exertion, joints owned larger effective lap width, shorter hooks and improved strength. Weld fracture mode changed from a ductile–brittle mixed mode to a more ductile mode while the fracture path shifted from lap interface to beyond the stir zone. Material flow and interface defects were characterised using lap welded dissimilar aluminium alloy joints. Ultrasonic vibration improved the material flow and reduced the interfacial defects. Variations in failure load of joints were found in accordance with the variations in material flow and interfacial defects.     

Theoretical Prediction of Chiral 3D Hybrid Organic–Inorganic Perovskites

Hybrid organic–inorganic perovskites (HOIPs), in particular 3D HOIPs, have demonstrated remarkable properties, including ultralong charge‐carrier diffusion lengths, high dielectric constants, low trap densities, tunable absorption and emission wavelengths, strong spin–orbit coupling, and large Rashba splitting. These superior properties have generated intensive research interest in HOIPs for high‐performance optoelectronics and spintronics. Here, 3D hybrid organic–inorganic perovskites that implant chirality through introducing the chiral methylammonium cation are demonstrated. Based on structural optimization, phonon spectra, formation energy, and ab initio molecular dynamics simulations, it is found that the chirality of the chiral cations can be successfully transferred to the framework of 3D HOIPs, and the resulting 3D chiral HOIPs are both kinetically and thermodynamically stable. Combining chirality with the impressive optical, electrical, and spintronic properties of 3D perovskites, 3D chiral perovskites is of great interest in the fields of piezoelectricity, pyroelectricity, ferroelectricity, topological quantum engineering, circularly polarized optoelectronics, and spintronics.     

A novel method based on convolutional neural networks for deriving standard 12-lead ECG from serial 3-lead ECG

Frontiers of Information Technology & Electronic Engineering - Reconstruction of a 12-lead electrocardiogram (ECG) from a serial 3-lead ECG has been researched in the past to satisfy the need...     

Sparse non-convex Lp regularization for cone-beam X-ray luminescence computed tomography

Cone-beam X-ray luminescence computed tomography (CB-XLCT) is an attractive hybrid imaging modality, and it has the potential of monitoring the metabolic processes of nanophosphors-based drugs in vivo. However, the XLCT imaging suffers from a severe ill-posed problem. In this work, a sparse nonconvex L_p (0?p?L₁ regularization. Further, an iteratively reweighted split augmented lagrangian shrinkage algorithm (IRW_SALSA-L_p) was proposed to efficiently solve the non-convex L_p (0?p?p-values (1/16, 1/8, 1/4, 3/8, 1/2, 5/8, 3/4, 7/8) in both 3D digital mouse experiments and in vivo experiments. The results demonstrate that the proposed non-convex methods outperform L₂ and L₁ regularization in accurately recovering sparse targets in CB-XLCT. And among all the non-convex p-values, our L_p(1/4?p?相似文献