Geometric structure and surface vibrations of Cu(001) determined by medium-energy ion scattering

Temperature dependent structure of low index copper surfaces studied by molecular dynamics simulation

“…We have carried out this calculation and found α 010 = 87(6) × 10 −6 K −1 ( about five times α bulk ), α 110 = 108(9) × 10 −6 K −1 (six times α bulk ) and α 111 = 32(6) × 10 −6 K −1 (two times α bulk ). Analysing figure 6, the first point that may be mentioned is that the expansion of the three surfaces shows a behaviour similar to that found in other theoretical and experimental works, that is, an occurrence of a contraction at low temperature and an expansion at higher temperatures [38,39]. Furthermore, for the Cu(010) surface in the temperature range T ∼ 500 − 700K, the results from MEIS experiments, reported by Fowler [40], show a contraction (δd 12 = −2.3%) that is very close to our result.…”

“…For layered systems, thermal expansion is directly observed in the dependence with temperature of the interlayer distance d. While the thermal expansion coefficient for the bulk shows only a weak temperature dependence, even at values approaching melting, the situation is quite different for the surface. The reported results have shown that, in general, the thermal-expansion coefficient at the surface (α surf ace ) is larger than that of the bulk (α bulk ) [38,39,16]. We have calculated the surface relaxation using the difference between the mean distance of the first and second layers of the crystal.…”

First-principles calculations for the adsorption of water molecules on theCu(100)surface

“…Calculations for bulk Cu were conducted with 408 special k points and a cutoff energy of 30 Ry. The total energy convergence with respect to the cutoff energy (25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35)(36)(37)(38)(39)(40) and the number of the k points (220-570) was within a few tenths of 1 meV per atom. We obtained lattice constants of 3.64Å for bulk Cu, in good agreement with the experimental value of 3.61Å.…”

Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu()

“…Finally, for the Cu 33 cluster the equilibrium distance to the surface increases to 0.97 Å whereas the binding energy becomes 53 kcal/mol. Flad et al 6 used very small clusters, Cu 4 and Cu 5 (4,1), to model the Cu(001) surface.…”