Structure solution process

It is important, however, to remember that the Rietveld method requires a model of a crystal structure and by itself offers no clue on how to create such a model from first principles. Thus, the Rietveld technique is nothing else than a powerful refinement and optimization tool, which may also be used to establish structural details (sometimes subtle) that were missed during a partial or complete ab initio structure solution process, i.e. as in the twelve examples described in Chapter 6. 

Hollow and porous polymer capsules of micrometer size have been fabricated by using emulsion polymerization or through interfacial polymerization strategies [79,83-84, 88-90], Micron-size, hollow cross-linked polymer capsules were prepared by suspension polymerization of emulsion droplets with polystyrene dissolved in an aqueous solution of poly(vinyl alcohol) [88], while latex capsules with a multihollow structure were processed by seeded emulsion polymerization [89], Ceramic hollow capsules have also been prepared by emulsion/phase-separation procedures [14,91-96] For example, hollow silica capsules with diameters of 1-100 micrometers were obtained by interfacial reactions conducted in oil/water emulsions [91],... 

Once a structure of the desired protein has been solved, it is a very rapid process to produce subsequent high-quality structures and, in fact, some groups have even linked various scripts together, or modified software tools to provide much more automated software aids to repeated crystal structure solution, such as when solving multiple ligand complexes of the same protein [7]. 

Since the phase angles cannot be measured in X-ray experiments, structure solution usually involves an iterative process, in which starting from a rough estimate of the phases, the structure suggested by the electron density map obtained from Eq. (13-3) and the phase computed by Eq. (13-1) are gradually refined, until the computed structure factor amplitudes from Eq. (13-1) converge to the ones observed experimentally. 

Fig. 14.6). A key is that in many cases solution processing can lead to new structures that are difficult or impossible to attain by other means. This can include, for example, nanofiber arrays, core-shell structures, nanopods, and nanoribbons.30 32 These structures can lead to a variety of new functionalities—from 3D prototyping, to third-generation PV structures, to electronic paper, to a new class of non linear optics, to the ability to order nanostructures at very small length scales and maybe even to the holy grail of the energy field, artificial photosynthesis. Below we briefly discuss how some of these concepts are beginning to be realized.

Figure 14.7. Left Solution-processed quantum dot structure of InP nanoparticles (black dots) in a Ti02 nanoparticle array (open circles). The QDs could sensitize an optical response similar to the dye in a Gratzel cell. Right A schematic of very small QDs (balls) bonded to a controlling surfactant that is bonded to a surface specific element, such as a TCO surface.

Another example of recent work is the demonstration of non linear optical properties of Cu nanoparticles in an ITO matrix.62 This is an example of a structure that can be obtained fully by solution processing. Coupled with this is the observation of enhanced surface plasmons in some nanoparticles, which potentially produces tailorable, non linear optical properties.63 This effect can... 

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