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51.
以一种新型的醌类光敏剂—菌生素 (HMB)为模型化合物 ,利用量子化学从头算HF/ 6 31G和含时密度泛函TD B3LYP/ 6 31G方法计算研究了卤代作用对醌类光敏剂分子性质和光敏活性的影响 .结果发现 ,卤代作用降低了HMB母体的HOMO和LUMO能级 (EHOMO和ELUMO)及其差值△E ,随卤族元素从上到下 ,EHOMO和ELUMO呈增大趋势 ,而△E呈减小趋势 ,使得分子激发光谱有不同程度的红移 ,在增加PQP三重态量子产率的同时降低了分子最低三重激发态的能量 ,两种作用相互抵消 ,使得卤代物的 1O2 量子产率与母体相似 ;增加了分子的绝热电子亲合势 ,使分子产生O2 -的能力下降 ;卤原子的引入 ,降低了HMB母体分子内氢键的强度 ,同时使顺式构型的分子内质子传递势垒增大 ,而使反式构型势垒减小 . 相似文献
52.
S. F. Chekmarev R. Mitri V. Bonaci-Koutecký 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):45-48
The ab initio molecular
dynamics (AIMD) [1] is combined with the heuristic, successive
confinement method of surveying a potential energy surface (PES)
[2], thereby offering a framework for the simulation study of
kinetics and equilibrium properties of metallic clusters. This
approach is applied to the study of Au4,
a cluster possessing a simple but specific PES, which consists
of very shallow and deep basins and due to this presents a
challenge to the conventional AIMD methods. Among other things,
the probabilities of the transitions between isomers have been
found, and on this basis, both the time-dependent and
equilibrium populations of the isomers have been calculated for
the conditions typical of the NeNePo experiments [3] in the
femtosecond pump-probe spectroscopy. 相似文献
53.
Reduction of dislocation density and improvement of optical quality in ZnO layers by MgO-buffer annealing 总被引:1,自引:0,他引:1
Hiroki Goto Hisao Makino Agus Setiawan Takuma Suzuki Chihiro Harada Tsutomu Minegishi Meoung-Whan Cho Takafumi Yao 《Current Applied Physics》2004,4(6):637-639
Optical properties of ZnO thin films with/without MgO-buffer annealing were investigated by low and room temperature photoluminescence measurements. The ZnO films were grown on c-sapphire substrates by plasma-assisted molecular-beam epitaxy employing a thin MgO-buffer layer. Dislocation density of ZnO layer was reduced from 5.3 × 109 to 1.9 × 109 cm−2 by annealing MgO-buffer prior to the growth of ZnO. The intensity of free exciton emission from the sample with MgO-buffer annealing was almost twice of that from the sample without annealing, while the deep level emission from the sample with MgO-buffer annealing was about 1/3 of that without annealing. The MgO-buffer annealing improves optical quality of overgrown ZnO films. 相似文献
54.
The syntheses of two rigid organic molecular rods bearing a nitronyl-nitroxide radical and a terminal nitrogen-based functionality like a pyridine or a cyano group are reported. Both new paramagnetic molecules are fully characterized, including crystal structure analysis. Furthermore their magnetic behaviours in the crystalline state are investigated and their spin concentration corroborate their excellent purity. While the pyridine functionalized rod is synthesized by converting the corresponding benzaldehyde to the phenyl-nitronyl-nitroxide radical, the synthesis of the cyano functionalized rod demonstrates the accessibility of highly sophisticated spin-labelled molecules via cross-coupling reaction with a meta-iodo-phenyl-nitronyl-nitroxide moiety. 相似文献
55.
56.
Ge segregation during the growth of Si1 − xGex alloys (x = 5, 10, 20, and 40%) was studied using X-ray photoelectron spectroscopy. The alloys were grown in thicknesses up to 20.0 nm at 500°C to measure quantitatively the amount of segregated surface Ge. The length of alloy needed to reach steady-state growth edge was found to decrease with increasing alloy concentration (4.8, 2.8, 2.4, and 2.0 nm, respectively). It was found that each alloy had a complete monolayer of Ge on the surface and an increasing amount of segregated Ge in the second layer (20, 55, 80, and 95%, respectively) during steady-state growth. An increase in the temperature of alloy growth (400–750°C) resulted in an increase in the leading edge of alloy growth but did not change the amount of segregated Ge during steady-state growth. We propose that film stress is responsible for the amount of Ge segregation. 相似文献
57.
Polyfunctional quinolines were synthesized using Friedlander method catalyzed by molecular iodine in high yields at 60 °C under solvent‐free conditions. 相似文献
58.
A molecular dynamics method has been used to simulate the argon ion-assisted deposition of Cu/Co/Cu multilayers and to explore ion beam assistance strategies that can be used during or after the growth of each layer to control interfacial structures. A low-argon ion energy of 5–10 eV was found to minimize a combination of interfacial roughness and interlayer mixing (alloying) during the ion-assisted deposition of multilayers. However, complete flattening with simultaneous ion assistance could not be achieved without some mixing between the layers when a constant ion energy approach was used. It was found that multilayers with lower interfacial roughness and intermixing could be grown either by modulating the ion energy during the growth of each metal layer or by utilizing ion assistance only after the completion of each layers deposition. In these latter approaches, relatively high-energy ions could be used since the interface is buried and less susceptible to intermixing. The interlayer mixing dependence upon the thickness of the over layer has been determined as a function of ion energy. 相似文献
59.
Toshimi Shimizu 《Journal of polymer science. Part A, Polymer chemistry》2006,44(17):5137-5152
Supramolecular nanotube hosts with precisely controlled inner or outer diameters have been synthesized by self-assembly of unsymmetrical bolaamphiphilic monomers or glucopyranosylamide lipids, respectively. Time-resolved fluorescent measurement using 8-anilinonaphthalene-1-sulfonate (ANS) as a probe revealed that the water confined in a cardanyl-β-D -glucopyranoside lipid nanotube has relatively lower solvent polarity corresponding to that of propanol than bulk water. Extensively developed hydrogen bond networks also characterize the confined water in comparison to the case in bulk water. Encapsulation ability of the glucopyranosylamide lipid nanotube has been examined by filling the lyophilized LNTs with gold or silver nanoparticles, ferritin, or magnetic crystals. Filling the unsymmetrical bolaamphiphile nanotube possessing positively charged inner surfaces with negatively charged polymer beads or ferritin proved to be successful without depending on capillary action. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 5137–5152, 2006 相似文献
60.
X.S. Cai 《Applied Surface Science》2006,252(8):2776-2781
SiGe/Si quantum wells (QWs) with different Boron doping concentrations were grown by molecular beam epitaxy (MBE) on p-type Si(1 0 0) substrate. The activation energies of the heavily holes in ground states of QWs, which correspond to the energy differences between the heavy hole ground states and Si valence band, were measured by admittance spectroscopy. It is found that the activation energy in a heavily doped QW increases with doping concentration, which can be understood by the band alignment changes due to the doping in the QWs. Also, it is found that the activation energy in a QW with a doping concentration of 2 × 1020 cm−3 becomes larger after annealing at a temperature of 685 °C, which is attributed to more Boron atoms activation in the QW by annealing. 相似文献