4 research outputs found
5 7 5 line defects on As Si 100 A general stress relief mechanism for V IV surfaces
An entire family of nano scale trenches, ridges, and steps has been observed experimentally on AsH3 exposed Si 100 . Some of these line structures have been observed previously, but their structures have remained a mystery. Theoretical modeling shows that they are all based upon the same stress relieving 5 7 5 core structure. The strong similarities between line structures on As Si 100 , P Si 100 , As Ge 100 , and other V IV surfaces lead to a much broader conclusion 5 7 5 line structures are a general form of stress relief for group V terminated Si and Ge surface
Roots of Ehrhart Polynomials of Smooth Fano Polytopes
V. Golyshev conjectured that for any smooth polytope P of dimension at most
five, the roots z\in\C of the Ehrhart polynomial for P have real part equal
to -1/2. An elementary proof is given, and in each dimension the roots are
described explicitly. We also present examples which demonstrate that this
result cannot be extended to dimension six.Comment: 10 page
First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
Using density-functional theory in combination with a thermodynamic formalism
we calculate the relative stability of various structural models of the polar
O-terminated (000-1)-O surface of ZnO. Model surfaces with different
concentrations of oxygen vacancies and hydrogen adatoms are considered.
Assuming that the surfaces are in thermodynamic equilibrium with an O2 and H2
gas phase we determine a phase diagram of the lowest-energy surface structures.
For a wide range of temperatures and pressures we find that hydrogen will be
adsorbed at the surface, preferentially with a coverage of 1/2 monolayer. At
high temperatures and low pressures the hydrogen can be removed and a structure
with 1/4 of the surface oxygen atoms missing becomes the most stable one. The
clean, defect-free surface can only exist in an oxygen-rich environment with a
very low hydrogen partial pressure. However, since we find that the
dissociative adsorption of molecular hydrogen and water (if also the
Zn-terminated surface is present) is energetically very preferable, it is very
unlikely that a clean, defect-free (000-1)-O surface can be observed in
experiment.Comment: 10 pages, 4 postscript figures. Uses REVTEX and epsf macro