Numerical simulation of scattering of the molecules of yttrium tris(dipivaloymethane) (Y(C₁₁H₁₉O₂)₃) in the potential field of crystal MgO and the formation of a near-surface layer

In this paper the behavior of molecules of yttrium tris(dipivaloylmethane) (Y(C₁₁H₁₉O₂)₃) in the potential field of a MgO crystal is reported. The interaction of a molecule with the crystal was modeled by a potential depending on the molecule orientation relative to the crystal surface. A molecule was regarded as a classical gyroscope. The elastic scattering of a molecule by the surface was studied, the method of a classical evolution operator was used for calculation. A significant energy interchange was discovered between translational and rotational degrees of freedom. This process led, in its turn, to the formation of a subangstrom near-surface layer, the characteristics of which differed substantially from those of a gas of molecules outside the region of interaction with the crystal surface.