Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach (CROSBI ID 139289)
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Podaci o odgovornosti
Lazić, Predrag ; Brako, Radovan ; Gumhalter, Branko
engleski
Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach
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.
physisorbed layers; van der Waals forces; density functional; surface phonons
Art. no. 305004
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Podaci o izdanju
19 (30)
2007.
305004-1-305004-13
objavljeno
0953-8984
10.1088/0953-8984/19/30/305004