Naslov
Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach

Autori
Lazić, Predrag ; Brako, Radovan ; Gumhalter, Branko

Izvornik
Journal of Physics: Condensed Matter (0953-8984) 19 (2007), 30; 305004-1

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, pregledni rad, znanstveni

Ključne riječi
physisorbed layers; van der Waals forces; density functional; surface phonons

Sažetak
We review theoretical treatments of physisorption of Xe on Cu(111) and Pt(111) surfaces within the recently proposed extended density functional approach that explicitly takes into account the van der Waals interactions among the constituents of adsorption systems. Based on the tests of the various currently used approximations for the density functionals, and of the different treatments of long range correlation effects which we carried out for a prototype system of Kr dimer, we have adopted in the present study the schemes that are appropriate to the systems consisting of nearly isolated fragments. In this approach the coefficients of van der Waals expansion are deduced from the DFT calculations of intrafragment electronic densities. Such generalized DFT calculations of potential energy surfaces yield the structure of Xe adlayers in good agreement with experiments and retrieve the dilation of commensurate monolayer phase with strongly reduced intralayer Xe-Xe radial force constants. This approach provides a {; ; ; ; ; \it first principles}; ; ; ; ; interpretation of the observed vibrational properties of commensurate adlayers of Xe physisorbed on Cu(111) and Pt(111) surfaces.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

Napomena
Art. no. 305004

POVEZANOST RADA