Calculation of the temperature-dependent energy characteristics of adsorption systems based on transition metals

Self-consistent calculations of the temperature-dependent absorption energy and electron work function on the surface of absorption systems based on transition metals have been performed via the electron-density functional method. The influence of substrate surface relaxation on the energy characteristics of adsorption systems is investigated. Gradient corrections to kinetic and exchange-correlation energies are estimated to describe a strong inhomogeneity arising in the electron system of the subsurface region. The influence of electron-ion interaction on energy characteristics is calculated with the use of the Ashcroft pseudopotential. The temperature-dependent formation of various adsorption structures from transition metal atoms is discussed.