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Bibliographic record number: 335740

Journal

Authors: Lazić, Predrag; Brako, Radovan; Gumhalter, Branko
Title: Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach
( Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach )
Source: Journal of Physics: Condensed Matter (0953-8984) 19 (2007), 30; 305004-1-305004-13
Paper type: pregledni rad
Keywords: physisorbed layers; van der Waals forces; density functional; surface phonons
( physisorbed layers; van der Waals forces; density functional; surface phonons )
Abstract:
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.
Project / theme: 098-0352828-2863, 035-0352828-2839
Original language: eng
Citation databases: Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: http://www.iop.org/EJ/article/0953-8984/19/30/305004/cm7_30_305004.pdf
Broj citata:
Altmetric:
DOI: 10.1088/0953-8984/19/30/305004
URL cjelovitog rada:
Google Scholar: Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach
Contrib. to CROSBI by: bgumhalter@ifs.hr (bgumhalter@ifs.hr), 2. Svi. 2008. u 15:34 sati
Remarks:
Art. no. 305004



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