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The iterative extended Huckel theory has been applied to compute the electronic structure of TiC and VC by using various clusters of different sizes. The calculated valence-band structures are consistent with the results of APW calculations and with the X-ray spectro-scopy and ESCA data. The bonding is found to be mostly covalent but with an ionic contribution from positive metal atoms and negative carbon atoms in TiC and VC indicating an electron transfer from metal to carbon atoms when computed using a Mulliken population analysis.  相似文献   
74.
    
The extended Hückel theory is used to study the electronic structure of the vacancy in Si and Ge. Localized levels associated with the vacancy are found in the forbidden gap near the valence-band edge. The equilibrium positions of the four neighboring atoms around the vacancy after symmetric relaxation are predicted for the four different charged states of the vacancy. Jahn-Teller effects are found to he small. The migration energies for vacancies in Si and Ge are also estimated. Results are compared with other calculations and experimental data.  相似文献   
75.
The complexes of poly(methacrylic acid-co-methyl methacrylate) network with poly(ethylene glycol) stabilized byhydrogen bonds were prepared. By introducing the poly(ethylene glycol), a large difference in storage modulus below andabove the glass transition temperature occurred and the complexes exhibited shape memory behaviors. The morphology ofcomplexes was studied by using DSC, WAXD, and DMA. The results indicate that the fixed phase of this kind of novel shape memory materials is the amorphous state of PEG:PMAA complex phase.The shape recoverability almost reaches 100%.This type of complexes can be regarded as a novel shape memory network.  相似文献   
76.
Dye aggregation is detrimental to the performance of high optical density dye-doped photonic materials. To overcome this challenge, the ability of cucurbit[7]uril (CB7) as a molecular host to disrupt aggregate formation on glass substrates was examined. Rhodamine B was covalently attached to glass slides by initially coating the surface with azidohexylsiloxane followed by copper-catalyzed “click” triazole formation with rhodamine B propargyl ester. The absorption and emission spectra of rhodamine B coated slides in water indicated diverse heterogeneous properties as surface dye density varied. Fluorescence quenching due to dye aggregation was evident at high surface dye density. Addition of aqueous cucurbit[7]uril (CB7) to the surface-tethered dyes perturbed the spectra to reveal a considerable reduction in heterogeneity, which suggested that the presence of a surface in close proximity does not significantly impair CB7’s ability to complex with tethered rhodamine B.  相似文献   
77.
Parallel-displaced pi-pi stacking interactions have been known to be the dominant force in stabilizing the double helical structure of DNA and the tertiary structure of proteins. However, little is known about their roles in self-assembled monolayers of other large pi molecules such as aromatic thiols. Here we report on a systematic study of the self-assembled monolayers of four kinds of anthracene-based thiols, 9-mercaptoanthracene (MA), (4-mercaptophenyl) (9-anthryl) acetylene (MPAA), (4-mercaptophenyl) (10-nitro-9-anthryl) acetylene (MPNAA), and (4-mercaptophenyl) (10-carboxyl-9-anthryl) acetylene (MPCAA) on Au(111), in which a spacer and different functional groups (NO2 and COOH) are intentionally designed to introduce and thus allow the investigation of various intermolecular interactions, in addition to pi-pi interactions in the base molecules. We find that all molecules form long-range-ordered monolayers and, more interestingly, that these assembled monolayers exhibit essentially the same fundamental packing structure. On the basis of high-resolution scanning tunneling microscopy observations, we propose the space-filling models for the observed superstructures and demonstrate that all superstructures can be understood in terms of the parallel-displaced pi-pi stacking interactions, despite the presence of competing dipole-dipole and H-bonding interactions associated with these specially designed functional groups.  相似文献   
78.
The transport of particles through groundwater systems is governed by a complex interplay of mechanical and chemical forces that are ultimately responsible for binding to geological substrates. To understand these forces in the context of zero valent iron particles used in the remediation of groundwater, atomic force microscopy (AFM)-based force spectroscopy was employed to characterize the interactions between AFM tips modified with either carbonyl iron particles (CIP) or electrodeposited Fe as a function of counterion valency, temperature, particle morphology, and age. The measured interaction forces were always attractive for both fresh and aged CIP and electrodeposited iron, except in 100 mM NaCl, as a consequence of electrostatic attraction between the negatively charged mica and positively charged iron. In 100 mM NaCl, repulsive hydration forces appeared to dominate. Good agreement was found between the experimental data and predictions based on the extended DLVO (XDLVO) theory. The effect of aging on iron particle composition and morphology was assessed by X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS) revealing that the aged particles comprising a zero valent iron core passivated by a mixture of iron oxides and hydroxides. Force spectroscopy showed that aging caused variations in the adhesive force due to the changes in particle morphology and contact area.  相似文献   
79.
  总被引:3,自引:0,他引:3  
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80.
近年来 ,自组装及其形成的多层复合膜已经在导电、生物传感器及非线性光学等领域得到深入研究 ,特别是以聚阴离子与聚阳离子相互作用的静电自组装研究更为深入 .这一技术制备方法简单 ,无需特别的设备 ,对膜层厚度能随意调控 ,并以水作为介质 ,对环境无害 [1~ 3] .共轭高分子 (如聚苯胺、聚吡咯及聚苯亚乙烯等 )通过自组装形成共轭高分子膜 ,对制备具有导电、光电和传输等功能的薄膜半导体器件具有重要意义 .聚乙炔类是最早被发现且理论与应用研究最多的一类共轭高分子材料[4 ,5] .本文以聚 ( 4 -羧酸苯基 )乙炔 ( PCPA)为聚阴离子 ,以重…  相似文献   
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