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61.
利用密度泛函理论研究了Al12N和Al12B团簇的原子结构和电子性质,通过各种异构体的比较,发现两种掺杂团簇的最低能量结构都是完好的二十面体(Ih)结构,N(B)原子占据在二十面体的中心.高对称性团簇形成稀疏离散的电子态密度和大的电子能隙.在Al-N之间发生较大的电荷转移.因此我们建议把Al12N团簇看作是碱金属超原子,Al12B团簇看作是卤素超原子,用来构造团簇组装固体. 相似文献
62.
In order to determine the energetic driving forces for surface segregation in bimetallic clusters, we use a combined approach coupling numerical simulations within an N-body interatomic potential and a lattice-gas model. This approach, which has been used successfully to study both the superficial segregation in semi-infinite alloys and the intergranular segregation, allows us to determine the relative contributions of the three elementary driving forces for the different sites of the cluster surface (vertices, edges and facets) in both dilute limits for the Cu-Ag system. We show that the segregation hierarchy based on broken-bond arguments (preferential segregation to the vertex sites, less to edge sites, and least to facet sites) is not at all universal. In particular, unusual hierarchies are predicted when the sizes of the constituents are strongly different. Furthermore, we compare the segregation driving forces for cubo-octahedral and icosahedral clusters. They are similar for the vertex sites and edge sites, whereas they differ significantly for the sites of the triangular facets. The segregation of the species with the largest atomic radius (Ag) is indeed largely enhanced in the icosahedral structure due to dilations of the orthoradial distances. 相似文献
63.
Feng S.-W. Tsai C.-Y. Cheng Y.-C. Liao C.-C. Yang C.C. Lin Y.-S. Ma K.-J. Chyi J.-I. 《Optical and Quantum Electronics》2002,34(12):1213-1219
A side-bump feature in a photoluminescence (PL) spectrum of an InGaN compound was widely observed. With reasonable fitting to PL spectra with three Gaussian distributions, the temperature variations of the peak positions, integrated PL intensities, and peak widths of the main and first side peaks of three InGaN/GaN multiple quantum well samples with different nominal indium contents are shown and interpreted. The existence of the side peaks is attributed to phonon–replica transitions. The variations of the peak position separations and the decreasing trends of the first side peak widths beyond certain temperatures in those samples were explained with the requirement of phonon momentum condition for phonon–replica transitions. In the sample with 25% nominal indium content, the phonon–replica transition could become stronger than the direct transition of localized states. 相似文献
64.
Tamotsu Kohyama 《Journal of statistical physics》1991,63(3-4):637-651
A class of simple two-dimensional cellular automata with particle conservation is proposed for easy simulations of interacting particle systems. The automata are defined by the exchange of states of neighboring cells, depending on the configurations around the cells. By attributing an energy to a configuration of cells, we can select significant rules from the huge number of possible rules and classify them into several groups, based on the analogy with a binary alloy. By numerical calculations, cluster growth is found in two kinds of phases which reveal gas-solid coexistence and liquid droplets. Normalized scaling functions are obtained, and dynamical scaling is examined. 相似文献
65.
Shoaib Ahmad 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(3):309-318
The mechanisms and processes of the formation of the regenerative soot in a graphite hollow cathode discharge that produces
and emits carbon clusters are presented. Mass spectrometry with a specially designed E×B velocity filter analyzes the entire range of the charged clusters from C
1 to ∼C
4300. The state of the carbon vapour within the source is evaluated by using the characteristic line emissions from the carbonaceous
discharge whose formative mechanisms depend upon the kinetic and potential sputtering of the sooted cathode. The carbonaceous
discharge generates atomic and ionic C and its clusters C
m (m≥ 2), noble gas metastable atoms and ions, energetic electrons and photons in the cavity of the graphite hollow cathode. The
parameters of soot formation and its recycling depend critically on the discharge parameters, the geometry of the hollow cathode
and 3D profile of the cusp magnetic field contours.
Received 2nd July 2001 and Received in final form 10 September 2001 相似文献
66.
Vaporizing solid samples of metals and semiconductors with a YAG Laser is a method well suited for producing molecules and
clusters of those materials. The clusters are examined by either laser-induced fluorescence (LIF) or mass spectroscopic methods.
The technique is valuable for both gas phase and matrix studies. The method is described and some applications, studying either
the structure of small metal molecules or their reactions, are reviewed, with emphasis on our recent results from the LIF
studies of LiBe, Al2 and the reaction of Al with oxygen, yielding A12O. For larger clusters, Ion Cyclotron Resonance is an extremely valuable method, as we demonstrate by its application to the
reactions of small charged silicon clusters with strong oxidising agents. 相似文献
67.
Takuya Hashimoto Koichi Kitazawa Masaaki Nakabayashi Tadashi Shiraishi Youichi Suemune Takakazu Yamamoto Hideomi Koinuma 《应用有机金属化学》1991,5(4):325-330
For low-temperature deposition of oxide films relating to Bi-Sr-Ca-Cu-O superconductors, photo-absorption and -decomposition properties were examined with respect to copper and alkaline-earth ß-diketonates. It was confirmed that all ß-diketonates examined were promising as source materials for photochemical vapour deposition (photo-CVD) using a low-pressure mercury lamp, in view of their large light absorption coefficients at wavelength 254 nm. The light irradiation was effective for the formation of highly crystalline oxide films at temperatures below 600 °C. By combining two sources, Ca2CuO3 and SrCuO2 films were prepared. Photo-CVD of c-axis oriented Bi2Sr2CuOx film was achieved by the irradiation of ternary sources of Bi(C6H5)3 and strontium and copper ß-diketonates at 500 °C. 相似文献
68.
Wieczorek-Ciurowa K. Gamrat K. Paryło M. Shirokov Ju. G. 《Journal of Thermal Analysis and Calorimetry》2002,70(1):165-172
The physical mixtures of hydroxocarbonates of Cu and Ni with aluminium were activated using a laboratory planetary mill. The
chemical reactions and alloy formations as the effects of grinding were followed by the phase analysis of solid products based
on the thermogravimetry and X-ray diffractometry. Experimental evidence indicates that the nature of reactions and products
of mechanical activation was dependent on the amount of aluminium and time of grinding.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
69.
Iron oxide catalyst with spinel structure used for dehydrogenation of ethylbenzene is one kind of important catalyst in petrochemical industry. In this work several series of industrial catalyst were prepared with different components and different manufacturing processes. Mössbauer Spectroscopy has been used to determine the optimal components and the better manufacturing process for spinel structure formation. The results may prove useful for producing the industrial dehydrogenation catalyst with better catalytic property. 相似文献
70.
Michael Grätzel 《Journal of Sol-Gel Science and Technology》1994,2(1-3):673-677
Transparent nanocrystalline films of oxide semiconductors such as TiO2 and Fe2O3 have been prepared on a conducting glass support employing a sol-gel procedure. The films are composed of nanometer-sized particles sintered together to allow for percolative charge carrier transport. The internal surface of these films is very high, roughness factors of the order of 1000 being readily obtained. Electric polarization was applied for forward and reverse biasing of the films and the resulting optical changes have been analyzed to derive their flat band potential. Band gap excitation of such nanocrystalline semiconductors produces electron-hole pairs which migrate through the film to be collected as electric current. Steady state photolysis and time resolved laser techniques have been applied to scrutinize the mechanism of light induced charge separation within the nanostructure. When derivatized with a suitable chromophore, TiO2 films give extraordinary efficiencies for the conversion of incident photons into electric current, exceeding 90% for certain transition metal complexes within the wavelength range of their absorption band. The underlying physical principles of these astonishing findings will be discussed. Exploiting this discovery, we have developed a new type of photovoltaic device whose overall light to electric energy conversion yield is 10% under simulated AM 1.5 solar radiation. 相似文献