Transformation of addimers >Ge=GeGe=SiSi=Si< on the relaxed side of Si (001) (4 × 2)

By the method of density functional theory (B3LYP, 6-31G **) three types of displacements are calculated, namely oscillations as a whole, rotation and diffusion of dimers > Ge = Ge <, > Ge = Si < and > Si = Si <, which are formed on the crystalline surface of Si (001) (4×2) during the deposition of germanium atoms under conditions of molecular beam epitaxy. Calculations of angles of buckling of addimers are carried out. It is shown that when the addimers as a whole oscillate around the equilibrium position, the energy barriers are quite low, the highest of them occurs for a mixed addimer > Si = Ge <. Pure adders > Ge = Ge < and > Si = Si < oscillate between two degenerate states with an energy barrier of 0.042 and 0.014 eV, respectively. The structures of the transition state and the intermediate when the addimer > Ge = Ge < is moved between adjacent cells in the approximation of the constant bond length > Ge = Ge < are obtained. As calculations have shown, all transformations of surface dimers occur with relatively small activation energies, the numerical values of which agree satisfactorily with the results of STM experiments available in the literature.

Anisotropic liquid drop models

We introduce and study certain variants of Gamow’s liquid drop model in which an anisotropic surface energy replaces the perimeter. After existence and nonexistence results are established, the shape of minimizers is analyzed. Under suitable regularity and ellipticity assumptions on the surface tension, Wulff shapes are minimizers in this problem if and only if the surface energy is isotropic. In sharp contrast, Wulff shapes are the unique minimizers for certain crystalline surface tensions. We also introduce and study several related liquid drop models with anisotropic repulsion for which the Wulff shape is the minimizer in the small mass regime.

Рассеяние быстрых атомов и ионов кристаллической поверхностью. Ориентационные эффекты О б з о р

The features in the scattering of accelerated neutral atoms during sliding interactions with crystalline surfaces are discussed. Particular attention is paid to the phenomenon of Rainbow Scattering of neutral atoms upon their reection from an oriented crystalline surface. The physical causes of the eects and the possibility of reconstructing from the experimental data the two-particle polarization and dynamic ion-atom interaction potentials are considered.