AbstractRelative 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. 相似文献
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. 相似文献
Semiconductors - The performance of InGaN/GaN multiple quantum well (MQW) solar cells with five different Si-doping concentrations, namely 0, 4 × 1017 cm–3, 1 × 1018 cm–3, 3... 相似文献
The demand for high-performance non-precious-metal electrocatalysts to replace the noble metal-based catalysts for oxygen reduction reaction(ORR)is intensively increasing.Herein,single-atomic copper sites supported on N-doped three-dimensional hierarchically porous carbon catalyst(Cu1/NC)was prepared by coordination pyrolysis strategy.Remarkably,the Cu1/NC-900 catalyst not only exhibits excellent ORR performance with a half-wave potential of 0.894 V(vs.RHE)in alkaline media,outperforming those of commercial Pt/C(0.851 V)and Cu nanoparticles anchored on N-doped porous carbon(CuNPs/NC-900),but also demonstrates high stability and methanol tolerance.Moreover,the Cu1/NC-900 based Zn-air battery exhibits higher power density,rechargeability and cyclic stability than the one based on Pt/C.Both experimental and theoretical investigations demonstrated that the excellent performance of the as-obtained Cu1/NC-900 could be attributed to the synergistic effect between copper coordinated by three N atoms active sites and the neighbouring carbon defect,resulting in elevated Cu d-band centers of Cu atoms and facilitating intermediate desorption for ORR process.This study may lead towards the development of highly efficient non-noble metal catalysts for applications in electrochemical energy conversion. 相似文献
Multicellular tumor spheroid models (MCTS) are often coined as 3D in vitro models that can mimic the microenvironment of tissues. MCTS have gained increasing interest in the nano‐biotechnology field as they can provide easily accessible information on the performance of nanoparticles without using animal models. Considering that many countries have put restrictions on animals testing, which will only tighten in the future as seen by the recent developments in the Netherlands, 3D models will become an even more valuable tool. Here, an overview on MCTS is provided, focusing on their use in cancer research as most nanoparticles are tested in MCTS for treatment of primary tumors. Thereafter, various types of nanoparticles—from self‐assembled block copolymers to inorganic nanoparticles, are discussed. A range of physicochemical parameters including the size, shape, surface chemistry, ligands attachment, stability, and stiffness are found to influence nanoparticles in MCTS. Some of these studies are complemented by animal studies confirming that lessons from MCTS can in part predict the behaviour in vivo. In summary, MCTS are suitable models to gain additional information on nanoparticles. While not being able to replace in vivo studies, they can bridge the gap between traditional 2D in vitro studies and in vivo models. 相似文献
This paper investigates the general decay synchronization and general decay H∞ synchronization problems of multi-weighted coupled reaction-diffusion 相似文献
Sodium-ion batteries (SIBs) and potassium-ion batteries (PIBs) have been considered as attractive alternatives for next-generation battery systems, which have promising application potential due to their earth abundance of potassium and sodium, high capacity and suitable working potential, however, the design and application of bi-functional high-performance anode still remain a great challenge up to date. Bismuth sulfide is suitable as anode owing to its unique laminar structure with relatively large interlayer distance to accommodate larger radius ions, high theoretical capacity and high volumetric capacity etc. In this study, dandelion-like Bi2S3/rGO hierarchical microspheres as anode material for PIBs displayed reversible capacity, and 206.91 mAh·g−1 could be remained after 1,200 cycles at a current density of 100 mA·g−1. When applied as anode materials for SIBs, 300 mAh·g−1 could be retained after 300 cycles at 2 A·g−1 and its initial Coulombic efficiency is as high as 97.43%. Even at high current density of 10 A·g−1, 120.3 mAh·g−1 could be preserved after 3,400 cycles. The Na3V2(PO4)3@rGO//Bi2S3/rGO sodium ion full cells were successfully assembled which displays stable performance after 60 cycles at 100 mA·g−1. The above results demonstrate that Bi2S3/rGO has application potential as high performance bi-functional anode for PIBs and SIBs.