engleski

Ab initio density functional calculations of monoatomic steps on Cu(111) surface

The steps and islands on metal surfaces have recently become a subject of considerable interest, since the exact atomic structure of solid surfaces has a large influence on many processes at surfaces and the formation of nanostructures. In our work we have focused on vicinal surfaces, i.e. surfaces on which steps repeat periodically. We have performed ab initio density functional calculations using the DACAPO computer code for the (111) surface of Cu with A- and B-steps by considering slabs delimited by various vicinal surfaces on each side. We have deduced the energies for monoatomic step formation, the atomic relaxation at steps, etc. From such results one can make conclusions about the equilibrium shape of atomic islands, the inclination to faceting, etc. We have compared our results with various experimental data and calculations.

Density functional theory; steps at surfaces; cooper

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