Change in baric properties with decreasing size of germanium nanocrystal

Abstract

Abstract The equation of state P(v/v o) and the baric dependences of both the lattice and the surface properties for germanium macro- and nanocrystals were calculated using the Mie-Lennard-Jones pairwise interatomic potential and the RP-model of a nanocrystal. It is shown that at a certain value of the relative volume (v/v o)0, the isothermal dependences P(v/v o) for the macro- intersect with those for the nanocrystal. At the intersection point (at (v/v o)0), the surface pressure becomes zero. The value (v/v o)0 decreases both with an isomorphic-isomeric rise in temperature, and with an isomorphically-isothermal decrease in the number of atoms in a nanocrystal, or with an isomeric-isothermal deviation of the shape of the nanocrystal from the energy-optimal shape (a cube for the RP-model). Based on the equation of state obtained, the change in 23 properties of Ge was studied both at an isochoric (v/v o = 1) and at an isobaric (P = 0) decrease in the number of atoms in a nanocrystal at temperatures of 100, 300, and 1000 K.