Free energy functionals conductor models

In the following sections we will review the possible choices of free energy functionals for both dielectric and conductor boundary conditions, focusing on their applicability in the context of ASC implicit solvent models. Then in Section 1.4.5 we will present our... 

Free Energy Functional for the Conductor-like Model... 

In the case of the conductor-like model a free energy functional that meets the requirements set forth in the Introduction is readily available. Indeed, in the limit of a conductor, the potential must vanish inside and at the boundary of the medium. Thus the functional can be written in the form ... 

The tw o intermetallic compounds PbTe and SnTe are narrow band-gap semi-conductors and display complete solubilitv in the whole composition range. The carriers concentration in PbTe materials changes with the diemical composition (p-type in the metal rich side and n-type in the tellurium rich side). A thermodynamic database has beoi contructed by H.L. Lukaet ds (8). The free energy function description of the system has been modelled in order to describe the departure from stoichiometry at all temperatures. This description allowed us to calculated the ternary phase diagram by the Calphad procedure and apply such data to control ball milling process. 

Eley [27] employed this model to calculate the adsorption of molecules, estimating the electronegativity, based on the so-called work function (WF). The work function can be measured and represents the change of free energy when one electron is removed from the inner orbital of the metal and transferred to longer distances. In the UHV system, the emission conductor of the hlament varies with the temperature, which is proportional to the work function. 

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