Properties of inorganic−organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases with significantly different work functions. However, the thermodynamically preferred phase is not always the one that is best suited for a given application. Rather, it may be desirable to selectively grow a kinetically trapped structure. In this work, we employ density functional theory and transition state theory to discuss under which conditions such a kinetic trapping might be possible for the model system of TCNE on Cu. Specifically, we want to trap the molecules in the first layer in a flat-lying orientation. This requires temperatures that are sufficiently low to suppress the reorientation of the molecules, which is thermodynamically more favorable for high dosages, but still high enough to enable ordered growth through diffusion of molecules. On the basis of the temperature-dependent diffusion and reorientation rates, we propose a temperature range at which the reorientation can be successfully suppressed.
Nickel is an important component in many alloys, so reliable surface tension data in the liquid phase are essential for simulation processes in the metal industry. First results for surface tension of liquid nickel from our working group by Aziz et al. [1], which led to the first publication on the topic of our Electromagnetic Levitation (EML) setup, delivered unusual high values compared to the literature, which itself covers a wide range. To find the reason for this behaviour the aim of this work was to investigate the surface tension of nickel samples from different suppliers at similar purity grades by the Oscillating Drop (OD) technique using the EML setup of the Thermophysics and Metalphysics Group at Graz University of Technology. Since no significant deviations between samples from different suppliers have been found, an extensive literature research according to various experimental and evaluation parameters has been performed. In the course of this investigation, the earlier obtained experimental data of Aziz et al. were re-evaluated. Due to gained awareness in evaluating the translational frequency in vertical direction, the mystery of these elevated surface tension results could be solved, so that in the end the originally obtained results of Aziz have been drastically decreased through re-evaluation.
W360 is a hot work tool steel produced by voestalpine BÖHLER Edelstahl GmbH & Co KG, a special steel producer located in Styria, Austria. Surface tension and density of liquid W360 were studied as a function of temperature in a non-contact, containerless fashion using the oscillating drop method inside an electromagnetic levitation setup. For both, surface tension and density, a linear model was adapted to present the temperature dependence of these measures, including values for the uncertainties of the fit parameters found. The data obtained are compared to pure iron (with 91 wt% the main component of W360), showing an overlap for the liquid density while there is a significant difference in surface tension (− 5.8 % at the melting temperature of pure iron of 1811 K).
Organic/inorganic interfaces are known to exhibit rich polymorphism, where different polymorphs often possess significantly different properties. Which polymorph forms during an experiment depends strongly on environmental parameters such as deposition temperature and partial pressure of the molecule to be adsorbed. To prepare desired polymorphs these parameters are varied. However, many polymorphs are difficult to access with the experimentally available temperature- pressure ranges. In this contribution, we investigate how electric fields can be used as an additional lever to make certain structures more readily accessible. On the example of tetracyanoethylene (TCNE) on Cu(111), we analyze how electric fields change the energy landscape of interface systems. TCNE on Cu(111) can form either lying or standing polymorphs, which exhibit significantly different work functions. We combine first-principles calculations with a machine-learning based structure search algorithm and ab-initio thermodynamics to demonstrate that electric fields can be exploited to shift the temperature of the phase transition between standing and lying polymorphs by up to 100 K.
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