Atomic clusters

Ar, Cs, Ga or other elements with energies between 0.5 and 10 keV), energy is deposited in the surface region of the sample by a collisional cascade. Some of the energy will return to the surface and stimulate the ejection of atoms, ions and multi-atomic clusters (figure Bl.25.8). In SIMS, secondary ions (positive or negative) are detected directly with a mass spectrometer. 

Herrmann A, Leutwyler S, Schumacher E and Woste L 1978 On metal-atom clusters IV. Photoionization thresholds and multiphoton ionization spectra of alkali-metal molecules Hel. Chim. Acta 61 453... 

Sohmidt R, Lutz FI O and Dreizier R (eds) 1992 Nuclear Physics Concepts in the Study of Atomic Cluster Physics (Berlin Springer)... 

A similar algorithm has been used to sample the equilibrium distribution [p,(r )] in the conformational optimization of a tetrapeptide[5] and atomic clusters at low temperature.[6] It was found that when g > 1 the search of conformational space was greatly enhanced over standard Metropolis Monte Carlo methods. In this form, the velocity distribution can be thought to be Maxwellian. 

Figure 8.16 from Frantz, D D, D L Freeman and J D DoU 1990. Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking applications to atomic clusters. The Journal of Chemical Physics 93 2769-2784. 

I Andricioaei, JE Straub. On Monte Carlo and molecular dynamics methods inspired by Tsallis statistics Methodology, optimization, and application to atomic clusters. J Chem Phys 107 9117-9124, 1997. 

DD Frantz, DL Freeman, ID Doll. Reducing quasi-ergodic behavior m Monte Carlo simulations by J-waUcmg Applications to atomic clusters. I Chem Phys 93 2769-2784, 1990. 

KD Ball, RS Beii y, RE Kunz, E-Y Li, A Proykova, DJ Wales. Erom topographies to dynamics of multidimensional potential energy surfaces of atomic clusters. Science 271 963-966, 1996. RS Berry, N Elmaci, JP Rose, B Vekhter. Linking topography of its potential surface with the dynamics of folding of a protein model. Proc Natl Acad Sci USA 94 9520-9524, 1997. Z Guo, D Thii-umalai. J Mol Biol 263 323-343, 1996. 

In Secondary Ion Mass Spectrometry (SIMS), a solid specimen, placed in a vacuum, is bombarded with a narrow beam of ions, called primary ions, that are suffi-ciendy energedc to cause ejection (sputtering) of atoms and small clusters of atoms from the bombarded region. Some of the atoms and atomic clusters are ejected as ions, called secondary ions. The secondary ions are subsequently accelerated into a mass spectrometer, where they are separated according to their mass-to-charge ratio and counted. The relative quantities of the measured secondary ions are converted to concentrations, by comparison with standards, to reveal the composition and trace impurity content of the specimen as a function of sputtering dme (depth). 

In 1985 Car and Parrinello invented a method [111-113] in which molecular dynamics (MD) methods are combined with first-principles computations such that the interatomic forces due to the electronic degrees of freedom are computed by density functional theory [114-116] and the statistical properties by the MD method. This method and related ab initio simulations have been successfully applied to carbon [117], silicon [118-120], copper [121], surface reconstruction [122-128], atomic clusters [129-133], molecular crystals [134], the epitaxial growth of metals [135-140], and many other systems for a review see Ref. 113. 

In the reactions of 10.13a with alkali metal terr-butoxides cage expansion occurs to give the sixteen-atom cluster 10.15, in which two molecules of MO Bu (M = Na, K) are inserted into the dimeric structure. The cluster 10.13a also undergoes transmetallation reactions with coinage metals. For example, the reactions with silver(I) or copper(I) halides produces complexes in which three of the ions are replaced by Ag" or Cu" ions and a molecule of lithium halide is incorporated in the cluster. ... 

Similar possibilities arise for 10-atom clusters. Thus, dimerization of the c/oso-CtBj claster l,5-Me2C2B3Et3 (56) by means of K metal then I2 in thf yields the classical adaniantane derivative Me4C4B6Et6 (f) when this is heated to 160° the mdd-tetracaibadecaborane cluster (g) is obtained rapidly and quantitatively. It will be noted that in (f) all four C atoms are 4-coordinate and all six B atoms are 3-coordinate, whereas in (g) the three C atoms in the C3 triangular face are 5-coordinate while the boron atoms are variously 4, 5 or 6 coordinate. 

H. Basch, M. D. Newton and J. W. Moskowitz, The electronic structure of small nickel atom clusters , J. Chem. Phys. 73 4492 (1980). 

Apart from gold-centred clusters, several hetero-atom clusters have been made [189]. The oxo-centred cluster has been used as a starting material in synthesis [190],... 

It is now fairly well established that atomic and few-atom cluster arrays can be generated and trapped in weakly interacting matrices 91), and subsequently scrutinized by various forms of spectroscopy. Up to this time, IR-Raman-UV-visible absorption and emission-esr-MCD-EXAFS-Mossbauer methods have been successfully applied to matrix-cluster samples. It is self-evident that an understanding of the methods of generating and identifying these species is a prerequisite for... 

Ozin, Hanlan, and Power, using optical spectroscopy (49,121). In view of the marked temperature-effect observed for the cobalt system, we shall focus on this cluster system here. Evidence for cobalt-atom aggregation at the few-atom extreme first came from a comparison of the optical data for Co Ar — 1 10 mixtures recorded at 4.2 and 12 K (see Fig. 4). A differential of roughly 8 K in this cryogenic-temperature regime was sufficient to cause the dramatic appearance of an entirely new set of optical absorptions in the regions 320-340 and 270-280 nm (see Fig. 4). Matrix variation, from Ar, to Kr, to Xe, helped clarify atom-cluster, band-overlap problems (see Fig. 5). 

Low-temperature, photoaggregation techniques employing ultraviolet-visible absorption spectroscopy have also been used to evaluate extinction coefficients relative to silver atoms for diatomic and triatomic silver in Ar and Kr matrices at 10-12 K 149). Such data are of fundamental importance in quantitative studies of the chemistry and photochemistry of metal-atom clusters and in the analysis of metal-atom recombination-kinetics. In essence, simple, mass-balance considerations in a photoaggregation experiment lead to the following expression, which relates the decrease in an atomic absorption to increases in diatomic and triatomic absorptions in terms of the appropriate extinction coefficients. 

The Characterization and Properties of Small Metal Particles. Y. Takasu and A. M. Bradshaw, Surf. Defect. Prop. Solids p. 401 1978). 2. Cluster Model Theory. R. P. Messmer, in "The Nature of the Chemisorption Bond G. Ertl and T. Rhodin, eds. North-Holland Publ., Amsterdam, 1978. 3. Clusters and Surfaces. E. L. Muetterties, T. N. Rhodin, E. Band, C. F. Brucker, and W. R. Pretzer, Cornell National Science Center, Ithaca, New York, 1978. 4. Determination of the Properties of Single Atom and Multiple Atom Clusters. J. F. Hamilton, in "Chemical Experimentation Under Extreme Conditions (B. W. Rossiter, ed.) (Series, "Physical Methods of Organic Chemistry ), Wiley (Interscience), New York (1978). 

Due to particles extrusion, crystal lattice deformation expands to the adjacent area, though the deformation strength reduces gradually (Figs. 10(a)-10(other hand, after impacting, the particle may retain to plow the surface for a short distance to exhaust the kinetic energy of the particle. As a result, parts of the free atoms break apart from the substrate and pile up as atom clusters before the particle. The observation is consistent with results of molecular dynamics simulation of the nanometric cutting of silicon [15] and collision of the nanoparticle with the solid surface [16]. 

Chemical alternation of the surface layer and deposition of a new layer on top of the silicone mbber can be achieved by physical techniques. For the inert surface of silicone rubber, the former requires the generation of high-energy species, such as radicals, ions, or molecules in excited electronic states. In the latter case, coatings of atoms or atomic clusters are deposited on polymer surfaces using technique such as plasma (sputtering and plasma polymerization) or energy-induced sublimation, like thermal or electron beam-induced evaporation. 

A series of calculations on defect centers induced by radiation damage in alpha-quartz is reported. Ab initio SCF-MO calculations were carried out on a 21 atom cluster, Si50i6 % surrounded by 956 point-ions, designed to simulate alpha-quartz. This two-region approach made it possible to represent the long-range electrostatic effects, present in the crystal, in the SCF-MO cluster. 

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