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

Autori
Šokčević, Damir ; Lazić, Predrag ; Brako, Radovan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of abstracts / Karel Mašek - Prag : Czech Vacuum Society, 2006

Skup
11th Joint Vacuum Conference

Mjesto i datum
Prag, Češka Republika, 24.09.2006. - 28.09.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Density functional theory; steps at surfaces; cooper

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA