Oxide thin films with high ionic conductivity are crucial for sustainable energy production systems such as fuel cells that provide efficient and environmental-friendly energy. Key materialsscience efforts are associ...
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The water dimer encapsulations into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level and it is found that the energy gain upon encapsulation into ...
The water dimer encapsulations into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level and it is found that the energy gain upon encapsulation into the D2(22)-C84 and D2d(23)-C84 cages is −17.37 and −15.48 kcal/mol, respectively. Encapsulation equilibrium constants are computed using partitions functions based on the M06-2X/6-31++G** molecular data. The yield for (H2O)2@D2(22)-C84 is higher than for (H2O)2@D2d(23)-C84, however, the yield ratio decreases with increasing temperature and for high temperatures is close to 2:1. The M06-2X/6-31++G** computed rotational constants are presented for a possible use in detection of the water-dimer endohedrals by rotational spectroscopy in laboratory or interstellar space.
We report the observation of a superconducting state below ∼8 K coexistent with a spin-glass state caused by atomic disorder in Ce substituted Ca3Rh4Sn13. Measurements of specific heat, resistivity, and magnetism rev...
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We report the observation of a superconducting state below ∼8 K coexistent with a spin-glass state caused by atomic disorder in Ce substituted Ca3Rh4Sn13. Measurements of specific heat, resistivity, and magnetism reveal the existence of inhomogeneous superconductivity in samples doped with Ce with superconducting critical temperatures Tc higher than those observed in the parent compound. For Ca3Rh4Sn13, the negative value of the change in resistivity ρ with pressure P, dρ/dP correlates well with the calculated decrease in the density of states (DOS) at the Fermi energy with P. Based on band-structure calculations performed under pressure, we demonstrate how the change in DOS would affect Tc of Ca3Rh4Sn13 under negative lattice pressure in samples that are strongly defected by quenching.
We report on the high-pressure syntheses and detailed characterizations of two effective pseudospin S=1/2 XY pyrochlores Er2Pt2O7 and Yb2Pt2O7 via x-ray/neutron powder diffraction, dc and ac magnetic susceptibility, a...
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We report on the high-pressure syntheses and detailed characterizations of two effective pseudospin S=1/2 XY pyrochlores Er2Pt2O7 and Yb2Pt2O7 via x-ray/neutron powder diffraction, dc and ac magnetic susceptibility, and specific-heat measurements down to 70 mK. We found that both compounds undergo long-range magnetic transitions at TN,C≈0.3K, which are ascribed to an antiferromagnetic- and ferromagnetic-type order for Er2Pt2O7 and Yb2Pt2O7, respectively, based on the field dependence of their transition temperatures as well as the systematic comparisons with other similar pyrochlores R2B2O7(R=Er,Yb;B=Sn,Ti,Ge). The observed TN of Er2Pt2O7 is much lower than that expected from the relationship of TN versus the ionic radius of B4+ derived from the series of Er2B2O7, while the TC of Yb2Pt2O7 is the highest among the series of ferromagnetic compounds Yb2B2O7(B=Sn,Pt,Ti). Given the monotonic variation of the lattice constant as a function of the B-cation size across these two series of R2B2O7(R=Er,Yb), the observed anomalous values of TN,C in the Pt-based XY pyrochlores imply that another important factor beyond the nearest-neighbor R−R distance is playing a role. In light of the anisotropic exchange interactions Jex={Jzz,J±,J±±,Jz±} for the S=1/2 XY pyrochlores, we have rationalized these observations by considering a weakened (enhanced) antiferromagnetic planar J± (ferromagnetic Ising-like Jzz) due to strong Pt 5d−O2p hybridization within the plane perpendicular to the local [111] direction.
Iron(III)‐5,15‐diphenylporphyrin and several derivatives were accommodated by HasA, a heme acquisition protein secreted by Pseudomonas aeruginosa , despite possessing bulky substituents at the meso position of the p...
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Iron(III)‐5,15‐diphenylporphyrin and several derivatives were accommodated by HasA, a heme acquisition protein secreted by Pseudomonas aeruginosa , despite possessing bulky substituents at the meso position of the porphyrin. Crystal structure analysis revealed that the two phenyl groups at the meso positions of porphyrin extend outside HasA. It was shown that the growth of P. aeruginosa was inhibited in the presence of HasA coordinating the synthetic porphyrins under iron‐limiting conditions, and that the structure of the synthetic porphyrins greatly affects the inhibition efficiency.
Poly(lactide-co-glycolide)-bilayered scaffolds with the same porosity or different ones on the two layers were fabricated,and the porosity effect on in vivo repairing of the osteochondral defect was examined in a comp...
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Poly(lactide-co-glycolide)-bilayered scaffolds with the same porosity or different ones on the two layers were fabricated,and the porosity effect on in vivo repairing of the osteochondral defect was examined in a comparative way for the first *** constructs of scaffolds and bone marrow-derived mesenchymal stem cells were implanted into pre-created osteochondral defects in the femoral condyle of New Zealand white *** 12 weeks,all experimental groups exhibited good cartilage repairing according to macroscopic appearance,cross-section view,haematoxylin and eosin staining,toluidine blue staining,immunohistochemical staining and real-time polymerase chain reaction of characteristic *** group of 92%porosity in the cartilage layer and 77%porosity in the bone layer resulted in the best efficacy,which was understood by more biomechanical mimicking of the natural cartilage and subchondral *** study illustrates unambiguously that cartilage tissue engineering allows for a wide range of scaffold porosity,yet some porosity group is *** is also revealed that the biomechanical matching with the natural composite tissue should be taken into consideration in the design of practical biomaterials,which is especially important for porosities of a multi-compartment scaffold concerning connected tissues.
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