This paper presents the results of calculations and a comparative analysis of the total energies of permutation isomers of impurity Fe microclusters in the fcc matrix of Ag. The calculations were performed in the local (spin) density approximation (L(S)DA) using the tight-binding linearized muffin-tin orbital method in the atomic-sphere approximation (TB-LMTO-ASA). Such clusters can arise in the form of permutation isomers in the fee structure in the surface layer of Ag crystals in the process of formation of the sample. In this work, we calculated the total energies of various geometrical configurations with the number of Fe atoms in a microcluster N = 6, 7, 8, and 9. In the case of microclusters with the numbers of Fe atoms N = 6, we also considered various versions of a collinear arrangement of local moments at different Fe ions in the microcluster. It is shown that the total energies of the permutation isomers with N = 7, 8, and 9 atoms become nearer to one another with increasing number of atoms in the microcluster. A change in the configuration of local moments at Fe atoms in the microcluster only insignificantly affects the total energy.
|Number of pages||5|
|Journal||Physics of Metals and Metallography|
|Publication status||Published - May 2005|