Data di Pubblicazione:
2011
Citazione:
Depolarization and bonding in quasi-one-dimensional Na structures on Cu(001) / G. Fratesi. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 84:15(2011 Oct 14), pp. 155424.1-155424.9.
Abstract:
The formation of quasi-one-dimensional (Q1D) p(n×2)-Na/Cu(001) structures is addressed by density-functional theory investigations for adsorbate coverage from low to the saturation one. A general dependence of the dipole moment on the given configuration is deduced by extending that for uniform distributions, and greatly affects the energetics of the Na overlayer. Larger stability for Q1D arrangements aligned along [110] and [11¯0] holds at coverage larger than 0.2 ML, in agreement with low-temperature He scattering experiments, and can be explained by a reduced dipole-dipole repulsion for the p(4×2) with respect to hexlike distributions. Interatomic bonding charge displacements along zigzag rows of Na atoms further support the Q1D structure and contribute significantly to the surface corrugation as seen by the He probe.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
G. Fratesi
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