Transition metals equilibrium bulk properties

Our intention is to give a brief survey of advanced theoretical methods used to detennine the electronic and geometric stmcture of solids and surfaces. The electronic stmcture encompasses the energies and wavefunctions (and other properties derived from them) of the electronic states in solids, while the geometric stmcture refers to the equilibrium atomic positions. Quantities that can be derived from the electronic stmcture calculations include the electronic (electron energies, charge densities), vibrational (phonon spectra), stmctiiral (lattice constants, equilibrium stmctiires), mechanical (bulk moduli, elastic constants) and optical (absorption, transmission) properties of crystals. We will also report on teclmiques used to study solid surfaces, with particular examples drawn from chemisorption on transition metal surfaces. 

Interest in clusters of the IIA (Mg, Ca, Sr, Ba and Ra) and IIB (Zn, Cd and Hg) elements has been motivated mainly by the fact that these systems may undergo a nonmetal-to-metal transition in their electronic structure as a function of size. The basis for this expectation is simple. On the one hand, bulk samples of these elements are clearly metallic, although, not surprisingly, key properties such as conductivity and plasma frequencies show that their electronic structure (and the Fermi surface in particular) deviates from the ideal free-electron picture much more than in the case of alkali metals [50]. On the other hand, experimental data show that the cohesive energy, equilibrium distances, vibrational frequencies and excitation energies for the homonuclear dimers of these elements are close to those expected for weakly bound van der Waals systems. 

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