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The Hirshfeld surfaceof a molecule in a crystal is constructed by partitioning space in the crystal into regions where the electron distribution of a sum of spherical atoms for the molecule (the promolecule) dominates the corresponding sum over the crystal (the procrystal).
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Unexpectedly, we find that as temperature is increased, the crystal surface transforms from a disordered phase with proliferation of steps to a smooth phase with small step density.
Simplified one-dimensional model of a periodic crystal potential terminating at an ideal surface. At the surface, the model potential jumps abruptly to the vacuum level (solid line). The dashed line represents a more realistic picture, where the potential reaches the vacuum level over some distance. Figure 2.
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Rocking curve: Crystal surface evaluation Rocking curve measurements are sensitive to defects and strain fields within the crystal lattice. Combining this technique with a mapping stage allows to scan a crystal surface and determine faulty areas.
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Calculate and display voids (free space in crystal structures) based either on contact surface or solvent accessible surface Perform molecule-based gas phase calculations via an interface to MOPAC Calculate intermolecular potentials and display e.g. the strongest user-defined interactions in the crystal structure.
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Surface emission is realized by photonic crystal diffraction and thus the distributed Bragg reflector is eliminated. The proposed device provides a means to overcome the limitations of low-power.
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Irene Fonseca Variational Methods for Crystal Surface Instability conclude that the graph of h is a Lipschitz continuous curve away from a nite number of singular points (cusps, vertical.
Then, the optimum conditions for the preparation of Ag 2 O were simulated by response surface design. The prepared Ag 2 O showed good photodegradation performance to methyl orange and phenol, but the degradation of rhodamine B was significantly delayed. After that, the pyridine was introduced to adjust the crystal plane structure of Ag 2 O.
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