Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for functional derivatives and directly yields the equation in its simplest form: a…
Structural and electronic properties of amorphous and single-phase polycrystalline films of gamma- and kappa-In2Se3 have been measured. The stable gamma phase nucleates homogeneously in the film bulk and has a high resistivity, while the metastable kappa phase nucleates at the film surface and has a moderate resistivi…
We suggest a general rule for the shift quantum numbers k of the relative ground states of antiferromagnetic Heisenberg spin rings. This rule generalizes well-known results of Marshall, Peierls, Lieb, Schultz, and Mattis for even rings. Our rule is confirmed by numerical investigations and rigorous proofs for special…
Powder of magnesium diboride was hot isostatically pressed using three qualitatively different cycles: cooling under pressure (DMCUP), "standard" cycle with pressure and temperature reduced simultaneously and isothermal presure release. Elastic properties of dense material were measured at normal conditions using reso…
The synthesis and spectroscopic characterization of the mononuclear uranium complex [((ArO)(3)tacn)U(III)(NCCH(3))] is reported. The uranium(III) complex reacts with organic azides to yield uranium(IV) azido as well as uranium(V) imido complexes, [((ArO)(3)tacn)U(IV)(N(3))] and [((ArO)(3)tacn)U(V)(NSi(CH(3))(3))]. Sin…
We report molecular dynamics simulations showing that a DNA molecule could be spontaneously inserted into carbon nanotube (CNT) in a water solute environment. The van der Waals and hydrophobic forces were found to be important for the insertion process, with the former playing a more dominant role in the DNA−CNT inter…
Positron energy levels and distributions in the ${\mathrm{C}}_{60}$ crystal have been calculated based on the self-consistent electronic structure obtained with an ab initio plane-wave pseudopotential calculation. For the correlation energy between electrons and a positron, we used both the local-density approximation…
A superplastic ceramic with a strain rate comparable to metals based on 3% Y 2 O 3 ‐doped tetragonal zirconia (3YTZ) was synthesized at relatively low temperature, based on the doping with MgO and TiO 2 . The desirable material properties result from both a refined preparation procedure for the zirconia, and from enha…
Abstract Polypropylene (PP)/polyamide blends were compatibilized with PP modified with vinylsilane or maleic anhydride and ethylene–propylene random (EPR) copolymer modified with maleic anhydride. The thermal behavior, mechanical properties, and morphology of the blends were investigated. Thermal analysis showed that…
Abstract Novel ABA‐type dumbbell‐like water‐soluble copolymers [D230(EI) 4 , D400(EI) 4 , and D400(EI) 8 ] were synthesized by introducing ethylenimine (EI) groups into both sides of polyoxypropylenediamines via a simple in situ ethylamination of polyoxypropylenediamine with 2‐chloroethylamine hydrochloride. The struc…
Abstract The free‐radical polymerization of styrene initiated from a functionalized poly(ethylene terephthalate) (PET) surface yielded a tethered polymer layer. The anchoring of the initiator species on the PET surface was performed from surface‐reactive groups easily generated by an alkaline hydrolysis of PET. After…
The variation of the size of the capping scaffold which connects the hydroxypyridonate (HOPO) binding units in a series of tripodal chelators for gadolinium (Gd) complexes has been investigated. A new analogue of TREN-1-Me-3,2-HOPO (1) (TREN = tri(ethylamine)amine) was synthesized: TREN-Gly-1-Me-3,2-HOPO (2) features…
Nanocomposites prepared by in-situ polymerization of 2-ethynylpyridine (2EPy) in the presence of a layered aluminosilicate such as Ca 2+ −montmorillonite (MMT) were characterized by solid-state 13 C cross-polarization/magic angle spinning (CP/MAS) NMR spectroscopy. The structure and dynamics of the polymer layer inser…
The novel halide-centered Ag(I)8 cubic clusters containing diethyl diselenophosphato ligands are prepared and their solid state structures, a discrete unit or a one-dimensional chain, are dictated by the counter anions.
Decahydronaphthalene (decalin) exists in two stereoisomeric molecular configurations, a cis and a trans configuration. The cis and trans isomers have different physical properties. In this work, a study of the stereoisomeric effect on the dynamic viscosity (and density) versus pressure and temperature has been carried…
Structural modification of the important tetraaza macrocyclic ligands such as cyclen and cyclam involving ethylene and trimethylene bridging of the non-adjacent nitrogens represents a new class of macrobicyclic ligands, so-called bowl-adamanzanes. The molecular topology and size confer special properties to these amin…
The observation of overtones and combinations in the SERRS spectra of single molecules dispersed in Langmuir-Blodgett monolayers is confirmed for a family of molecules. The detection of fundamentals, combinations, and overtones in single-molecule spectra of a series of perylenetetracarboxylic diimides (PTCD) is achiev…
A low-temperature gas reaction was used to successfully synthesize TiS2 nanotubes with an outer diameter of approximately 20 nm, an inner diameter of approximately 10 nm, an interlayer spacing of approximately 0.57 nm, and an average length of 2-5 microm.
A novel porphyrinic receptor 1 in which two zinc porphyrins are bridged by two diarylurea linkers was developed for recognition of a viologen derivative (hexyl viologen, HV). The electronic absorption spectra as well as the 1H NMR experiments revealed that the HV molecule was bound to the cleft in 1 mainly through car…
Manganese(II) complexes of mononegative pentadentate N4O ligands [Mn2(mgbpen)2(H2O)2](ClO4)2 (1), (mgbpen− = N-methyl-N′-glycyl-N,N′-bis(2-pyridylmethyl)ethane-1,2-diamine) and [Mn2(bzgbpen)2(H2O)2](ClO4)2 (2), (bzgbpen− = N-benzyl-N′-glycyl-N,N′-bis(2-pyridylmethyl)ethane-1,2-diamine) have been prepared. The crystal…