Total energy of surfaces

The first successful first-principle theoretical studies of the electronic structure of solid surfaces were conducted by Appelbaum and Hamann on Na (1972) and A1 (1973). Within a few years, first-principles calculations for a number of important materials, from nearly free-electron metals to f-band metals and semiconductors, were published, as summarized in the first review article by Appelbaum and Hamann (1976). Extensive reviews of the first-principles calculations for metal surfaces (Inglesfeld, 1982) and semiconductors (Lieske, 1984) are published. A current interest is the reconstruction of surfaces. Because of the refinement of the calculation of total energy of surfaces, tiny differences of the energies of different reconstructions can be assessed accurately. As examples, there are the study of bonding and reconstruction of the W(OOl) surface by Singh and Krakauer (1988), and the study of the surface reconstruction of Ag(llO) by Fu and Ho (1989). 

The equations (3.271)-(3.273) represent the relations between the surface energy and absorption in the model of energetic spectrum of adhesive joining. The total energy of surface f/ of a system composed by the pair adhesive-substrate, at a given moment t can be calculated with the following relation ... 

At r = 0, when the absorption on the substrate surface does not occurred yet, the expression of the total energy of surface is equal to ... 

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