C D : a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density

A program to compute many functions dependent on the electron density ρ(r) from the results of ab initio molecular calculations is presented. The program allows the generation of different one-, two-, and three-dimensional grids for further graphical representation or numerical analysis. Other options like extracting separate atom contributions to the function computed or locating maximum and minimum values are also implemented. A number of illustrative applications regarding different ρ(r)-dependent functions are presented and the performance and portability of the program is discussed.     

MgO films grown on yttria-stabilized zirconia by molecular beam epitaxy

MgO films were grown on (0 0 1) yttria-stabilized zirconia (YSZ) substrates by molecular beam epitaxy (MBE). The crystalline structures of these films were investigated using X-ray diffraction and transmission electron microscopy. Growth temperature was varied from 350 to 550 °C, with crystalline quality being improved at higher temperatures. The MgO films had a domain structure: (1 1 1)[1 1 2¯]_MgO(0 0 1)[1 0 0]_YSZ with four twin variants related by a 90° in-plane rotation about the [1 1 1]_MgO axis. The observed epitaxial orientation was compared to previous reports of films grown by pulsed laser deposition and sputtering and explained as resulting in the lowest interface energy.     

Atomistic phenomena in dense fluid shock waves

The shock structure problem is one of the classical problems of fluid mechanics and at least for non-reacting dilute gases it has been considered essentially solved. Here we present a few recent findings, to show that this is not the case. There are still new physical effects to be discovered provided that the numerical technique is general enough to not rule them out a priori. While the results have been obtained for dense fluids, some of the effects might also be observable for shocks in dilute gases.     

卤代对苝醌类光敏剂光敏活性影响的量子化学研究

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 .     

Kinetics and equilibrium of small metallic clusters: Ab initio confinement molecular dynamics study of 4

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.     

Material-Adapted Design of Textile-Reinforced Composite Structures with Optimized Vibro-Acoustic and Damping Properties Including Shear Effects

Advanced analytical models have been developed at the ILK, which offer a possibility of calculating the vibro-acoustic and damping behavior of textile-reinforced composite shells and plates with account of shear effects. The simulation models elaborated have been verified on selected examples, and the analytical results were fully corroborated by accompanying numerical calculations for typical lay-ups.__________Russian translation published in Mekhanika Kompozitnykh Materialov, Vol. 41, No. 3, pp. 289–302, May–June, 2005.     

Reduction of dislocation density and improvement of optical quality in ZnO layers by MgO-buffer annealing

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.     

Rigid nitronyl-nitroxide-labelled anchoring molecules: syntheses, structural and magnetic investigations

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.     

卟啉及其配合物在分析化学中应用进展

综述了卟啉及配合物在分析化学中的应用研究进展。重点介绍了其在光度分析、电化学、分子识别、探针等方面的应用。     

Quantitative measurements of Ge surface segregation during SiGe alloy growth

Ge segregation during the growth of Si_{1 − x}Ge_x 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.