Interlayer energy

Yu, Q. Vuorimaa, E. Tkachenko, N. V. Lemmetyinen, H. Interlayer energy transfer between pyrene-dodecanoic acid and NBD-dodecanoic acid in Langmuir-Blodgett films. J. Lumin. 1997, 75, 245-253. 

The combined use of energy-dispersive X-ray spectroscopy and TEM/STEM is a routine method of analytical electron microscopy enabling both qualitative and quantitative chemical analysis of interfaces and interlayers with high lateral resolution. Reso-... 

In addition, for two coaxial armchair tubules, estimates for the translational and rotational energy barriers (of 0.23 meV/atom and 0.52 meV/atom, respectively) vvere obtained, suggesting significant translational and rotational interlayer mobility of ideal tubules at room temperature[16,17]. Of course, constraints associated with the cap structure and with defects on the tubules would be expected to restrict these motions. The detailed band calculations for various interplanar geometries for the two coaxial armchair tubules basically confirm the tight binding results mentioned above[16,17]. 

Figure 1. The magnetic interlayer coupling in Fe/Cu/Fe bcc (001) trilayers. The squares denote the coupling energies for the pure trilayer and the circles the coupling energies for the dilute trilayers with 50% of intermixing in a single monolayer at each Fe/Cu interface. One example of an averaged interlayer coupling is indicated by the diamonds.

To verify the mechanism presented, the quantum-chemical calculations of proton affinity, Aa, were carried out for modifiers, since the corresponding experimental data are quite rare. The calculations were performed for isolated molecules, since the properties of species in the interlayer space are probably closer to the gas phase rather than the liquid. The values of Ah were calculated as a difference in the total energy between the initial and protonated forms of the modifier. Energies were calculated using the TZV(2df, 2p) basis and MP2 electron correlation correction. Preliminarily, geometries were fully optimized in the framework of the MP2/6-31G(d, p) calculation. The GAMESS suite of ah initio programs was employed [10]. Comparison between the calculated at 0 K proton affinities for water (7.46 eV) and dioxane (8.50 eV) and the experimental data 7.50 eV and 8.42 eV at 298 K, respectively (see [11]), demonstrates a sufficient accuracy of the calculation. 

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