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《中国科技信息》2016,(10)
本文基于密度泛函理论,用第一性原理计算得到了H_2O-XRu_(n-1)(n=2-14)团簇(X=Rh、Pd、Au)的最稳定几何结构,并计算了水分子在Ru合金团簇上吸附能。研究结果表明:水分子在具有偶数个原子的合金团簇上具有最大的吸附能,它们分别是H_2O-RhRu_5、H_2O-PdRu_3以及H_2O-AuRu_7体系。结合前期研究发现:水分子在RhRu_5、PdRu_3以及AuRu_7合金团簇上的吸附能远大于水分子在Ru块体表面的吸附能,大于水分子在纯Run(n=2-14)上的吸附能,而略小于H_2O分子在PtRu_7团簇的吸附能。本文研究表明合金效应加强了水分子的吸附作用,以保证水分子被分解之前不会以分子形式脱离吸附,这些Ru合金团簇有望成为适合分解水的高效催化剂。 相似文献
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国际关于团簇研究的某些进展 总被引：4，自引：0，他引：4
由于团簇具有许多既不同于原子分子又不同于大块固体的性质,预计在科学技术中有重要应用前景,引起科学界广泛重视。本文介绍第七届国际小颗粒和无机团簇会议所讨论内容,阐述近年国际上关于团簇研究的某些进展,主要包括:气相团簇的奇特性质,团簇电子和动力学性质,团簇与表面相互作用,嵌埋团簇和团簇组合,笼形结构的团簇和团簇的理论问题等。作者还提出一些建议。 相似文献
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原子/分子团簇是物质结构的一种新形态,具有独特的本征性质。从原子/分子团簇到器件的跨尺度制造,将为国防高端装备和新兴电子等产业发展带来深刻变革。团簇的多物质构效关系、宏量制造、团簇结构跨尺度构筑以及团簇器件的高性能制造等是原子/分子团簇器件制造的关键发展方向,主导着从原子到产品制造的发展历程。把握这些发展背后的重要机遇,将有助于占领原子级制造研究的制高点,引领原子级制造方法的变革。本文从团簇新材料的宏量制造、新型功能器件的原子/分子团簇构筑、团簇—器件的跨尺度制造工艺和装备等三个方面概括了原子/分子团簇与器件制造领域的主要研究进展,总结了原子/分子团簇与器件领域的关键科学问题及面临的挑战,并对其未来发展方向和发展战略给出了建议。 相似文献
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《黑龙江科技信息》2020,(5)
基于第一性原理的密度泛函理论,我们已经应用广义梯度近似(GGA)和GGA+U方法,研究了钐钴(Sm Co)的纳米团簇的结构和磁性,其中U为库仑相互作用修正。我们分析了结构配置、对称性以及整个团簇的磁性和对应每个钐原子(Sm)和钴原子(Co)的磁性变化贡献。在GGA+U计算结果显示出Sm Co纳米团簇为半金属铁磁态,是由于Co的3d态与Sm的4f态之间的强的杂化作用,总磁矩的整数值是这种材料半金属性质的重要意义之一。此为,我们已经计算了Sm Co团簇的自旋轨道耦合(SOC);我们发现Sm原子在团簇的不同位置,出现明显的磁性峰值变化,而Sm与Co原子组成的团簇是属于稀土硬磁材料。结果表明,纳米团簇的磁性增强,呈现笼状球形的Sm3Co18纳米团簇中间Sm原子为反铁磁,磁性最大,为双磁相复合的核壳结构材料提供更好的思路,在自选电子学和磁存储材料领域具有广阔的应用前景。 相似文献
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新材料物性的第一性原理研究 总被引：1，自引：0，他引：1
通过密度泛函理论研究了几类新材料的物理化学性质.研究的体系跨越不同的维度(从固体、固体表面、纳米管到分子、团簇),涉及的物性包括几何构型、电子结构、磁学性质、晶格振动和力学响应等. 相似文献
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簇模型方法是研究化学吸附的重要的量子化学方法之一,文章介绍了金属氧化物团簇的选取原则,并介绍了团簇理论在研究催化反应中的应用. 相似文献
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若干氢键团簇的纳秒和飞秒激光光电离及从头计算研究 总被引：1，自引：0，他引：1
利用纳秒和飞秒激光及飞行时间质谱仪对氮化苯 溶剂分子团簇的多光子电离和离解进行了研究。通过解决实验中的技术难题,实现了在气相条件下实验研究嘧啶与水团簇的多光子电离。首次观测到该团簇的多光子电离质谱,发现电离后形成了质子化团簇系列,通过团簇浓度随激光强度的变化以及理论计算,阐明了团簇内质子转移过程,以及电荷分布和质子转移过程随着团簇尺寸的变化;首次观测到吡啶团簇在飞秒光电离过程中的质子化和非质子化团簇离子共存的现象。非质子化吡啶二聚体离子的存在及高水平下理论计算表明,吡啶分子之间可以形成C -H N氢键,对文献中报道的结果给予了纠正,提供了弱氢键团簇中质子转移的一个极佳范例;首次研究并获得了嘧啶 甲醇以及哒嗪 甲醇氢键团簇的多光子实验研究结果.实验发现团簇经激光电离后只产生质子化产物,并从理论计算得到各种团簇的稳定构型,阐明了团簇发生电离后质子转移反应的过程和机理 相似文献
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根据纳米锰材料的结构和结构缺陷的特点,运用团簇物理、化学理论的方法,通过研究纳米锰内部原子的排列,电子能带结构的形成和发展,分析了纳米锰结构中的表面、内部及界面现象,探讨了位错导致层错和形变孪晶的形成原因,为发现和制备新型纳米材料提供了一种理论方法和基础。 相似文献
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Krzysztof Szalewicz 《Journal of The Franklin Institute》2010,347(4):698-707
At very low temperatures, helium becomes superfluid, with properties significantly different from those of familiar substances. Although superfluid helium has been the subject of extensive investigations, until recently no practical applications have been found that would utilize its unusual properties. The main reason was that macroscopic samples of superfluid helium expel all other atoms or molecules. Only in the 1990s, Scoles and collaborators demonstrated that one can embed “impurities”, atoms and molecules, in low-temperature helium if it is in the form of small droplets. Such droplets contain only a few thousands atoms and therefore are called “nanodroplets”. Furthermore, Scoles and coworkers were able to measure spectra of the impurities. Subsequently, Toennies and collaborators have found that the spectral lines are very sharp, almost as sharp as in the gas phase, and demonstrated that this sharpness has to be due to the superfluidity of helium in the nanodroplets. The newly created technique of helium-nanodroplet spectroscopy allowed investigations of molecules or clusters that are unstable in gas phase and has significantly increased our understanding of superfluid helium at microscopic level. 相似文献
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Allan C.G. Mitchell 《Journal of The Franklin Institute》1930,210(3):269-286
It has been shown that electrons with 11.5 volts energy can dissociate a hydrogen molecule into its two constituent atoms, but up until recently no experiments have been performed to see whether fast positive ions are able to dissociate hydrogen.In the present experiments Li or Cs positive ions of various velocities are produced in a tube containing hydrogen molecules. The tube is immersed in liquid air, and the rate of decrease of pressure of hydrogen is measured as a function of the velocity of the positive ions. It is found that with no positive ions entering the tube there is a certain decrease in the pressure of the hydrogen due to its thermal dissociation on the hot filament and its subsequent condensation on the cold walls of the tube. With ions of energies from 15 to 320 volts flowing in the tube the rate of decrease of pressure is greater, showing a formation of some condensible product due to the action of the ions.The rate of pressure decrease with the voltage applied has been found to be proportional to the ion current flowing. The rate per unit current is proportional to the pressure; and the rate per unit current per unit pressure is practically independent of the voltage for Li and Cs ions of energies from 15 to 320 volts.The effect has been shown not to be due to secondary electrons.The process may be due to the formation of alkali hydrides in the gas phase. The number of hydrogen molecules disappearing per positive ion entering the tube varies from 0.01 to 0.5. No critical potentials have been found in this experiment, in disagreement with recent experiments of Leipunsky and Schechter. 相似文献
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基于空间报酬递增模式的分工性产业族群集聚的复杂生态机理研究 总被引：1，自引：1，他引：0
将具有空间报酬递增属性的产业集群现象纳入复杂性分析框架之内,发现包含集群的产业经济系统的空间网络拓扑结构具有动态无标度特性,产业族群通过具有增长性与择优连接性的空间行为形成分工性产业集群,而产业生态系统的进化是有效资源丰富性逐渐得到提高以及由此引致的分工逐渐深化的功能有序结构的形成过程。在特化分工模式下,产业族群的组织设计遵循最大功率的理性路径择优原则、以地理集聚的空间组织行为达到提高有效资源利用率的效果。在产业经济系统从无序的热力学分支进入到有序分工的耗散结构分支以及产业族群空间择优的过程中,包含有历史的、制度的等偶然性因素的存在。报酬递增经济系统中的集散作用意味着主动权。掌握主动权的国家或区域经济是相对安全的,不掌握主动权的国家或区域经济中存在着隐含的风险。 相似文献
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Arthur H. Compton 《Journal of The Franklin Institute》1918,185(6):745-774
To sum up our argument then: It is shown, in the first place, that the arrangement of the atoms in certain crystals, as determined by the X-ray spectra, indicates definitely that in these crystals there is no molecular structure.In extending the argument to all solid matter it is pointed out, from the dependence of crystal form on chemical composition, from a consideration of the Dulong-Petit law and of the nature of cohesion, and from the evidence of X-rays as to certain crystals, that each atom in a solid oscillates about a definite position of stable equilibrium.From a further examination of the nature of cohesion and of the forces concerned in chemical combination and especially from the general relation found between the atomic heat of formation of a substance and its melting-point it is found that the forces holding the atoms in their positions of stable equilibrium are of the same nature and comparable in magnitude with the forces binding together a chemical molecule.It is seen further that the atoms in a solid are very close together so that they often come in contact. And, since an atom attracts equally all atoms of another kind which are in contact with it, an atom cannot remain combined for more than an infinitesimal interval with any other particular atom ordinary temperatures.Finally, it was shown that, since in the solid state each atom has three degrees of translational freedom and is strongly attracted by atoms other than those of its own “molecule,” it must, on the average, exert equal attractions on all the neighboring atoms.From this the conclusion is drawn that in the particular molecules cannot be definitely defined.When those properties of solid matter which have been explained by molecules are considered, nothing is found which indicates at all definitely a molecular structure.We feel justified in concluding, therefore, that the structure of solid matter is not molecular. 相似文献
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集群是创新系统与企业之间的中观层面。集群机制促进了技术、人才和知识资源的聚集、企业之间的技术溢出和研发合作,进而起到了提高创新效率的作用,然而,不同区域聚集的集群显示出创新效率的差异,以及基于差异的集群创新能力提升的不同路径。从集群的视角出发,以我国各省创新型集群数据为基础,首先使用DEA-Malmquist法计算各省份集群的创新效率,并根据创新效率的情况将集群分为全面型、技术进步型、技术薄弱型、规模经济型4类集群,再使用模糊集定性比较分析法识别出不同情形下影响创新效率的7条路径,根据路径的特点将其总结为全面性、环境型、聚集型,得到不同类型的集群的创新提升路径,得到的研究结果对于丰富集群创新战略和管理理论与实践具有一定意义。 相似文献
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Irving Langmuir 《Journal of The Franklin Institute》1934,217(5):543-569
The rate of evaporation of electrons, νe, from a thoriated tungsten filament depends on the temperature T and on θ, the fraction of the surface covered by thorium atoms. The relation of νe to θ and T has been given by Brattain and Becker. From νe the change in contact potential V of the filament surface produced by the adsorbed thorium can be calculated by the Boltzmann equation. Knowing σ the number of thorium atoms per cm.3, the dipole moment M of each is given by V = 2τσM. By an equation already used for Cs films on tungsten, the 2-dimensional equation of state of the adsorbed film can be calculated from M. Then by Gibbs' adsorption equation the relation of the atom evaporation rate νa to θ and T can be determined. It is thus calculated that in the range from θ = 0.2 to θ = 0.6, νa varies in proportion to ?Hθ where H = 8.1 in good agreement with the value H = 7.8 given by Brattain and Becker's measurements. A recalculation of the data of numerous experiments in 1921–1923, using the new relations of νe to θ1 gives data on νa as a function of T and θ in good agreement with the values of νa calculated from νe.The diffusion coefficients of Th through tungsten crystals, along grain boundaries and over the free filament surface, are calculated. A theory is given for the cause of the variation in the surface diffusion coefficient with σ. The probable mechanism of the production of the metallic thorium within the filament is discussed. At 2400° the thorium which arrives at the surface along grain boundaries, for some unknown reason, does not spread out over the surface as it does at lower temperatures (1900–2100°). 相似文献
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Brian Southworth 《Endeavour》1983,7(1):19-23
The unit of energy used in particle physics is the electronvolt (eV) which is the amount of energy picked up by an electron passing between the poles of a one-volt battery. Energies of a few eV are sufficient to pull electrons from atoms. Energies a million times higher (MeV,) are involved when dealing with nuclear phenomena such as fission in reactors. To study the constituent particles of the nucleus, energies at least a thousand times higher still (GeV), are needed. The CERN antiproton project described here makes possible the highest collision energies ever achieved, but the total energy in the proton and anti-proton beams is still very small. What is important is that this energy is concentrated in a tiny amount of matter in the particle beam. 相似文献
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Knowledge of intrinsic wettability at solid/liquid interfaces at the molecular level perspective is significant in understanding crucial progress in some fields, such as electrochemistry, molecular biology and earth science. It is generally believed that surface wettability is determined by the surface chemical component and surface topography. However, when taking molecular structures and interactions into consideration, many intriguing phenomena would enrich or even redress our understanding of surface wettability. From the perspective of interfacial water molecule structures, here, we discovered that the intrinsic wettability of crystal metal oxide is not only dependent on the chemical components but also critically dependent on the crystal faces. For example, the crystal face of α-Al2O3 is intrinsically hydrophobic with a water contact angle near 90°, while another three crystal faces are intrinsically hydrophilic with water contact angles <65°. Based on surface energy analysis, it is found that the total surface energy, polar component and Lewis base portion of the hydrophobic crystal face are all smaller than the other three hydrophilic crystal faces indicating that they have different surface states. DFT simulation further revealed that the adsorbed interfacial water molecules on each crystal face hold various orientations. Herein, the third crucial factor for surface wettability from the perspective of the molecular level is presented, that is the orientations of adsorbed interfacial water molecules apart from the macro-level chemical component and surface topography. This study may serve as a source of inspiration for improving wetting theoretical models and designing controllable wettability at the molecular/atomic level. 相似文献
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Quantum chemistry is based on the solution of the Schrödinger equation for a molecule. From starting data on the positions and nature of constituent atoms information is provided about the energy of the molecule and its electronic properties. The former can indicate what shapes drugs can adopt in binding to pharmacological receptors whilst electronic details, when compared using computer graphics, may highlight the factors responsible for biological activity. These techniques are beginning to show real successes in the design of drug molecules. 相似文献