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Ab initio calculations of Xe monolayers adsorbed on Cu(111) surfaces


Lazić, Predrag; Crljen, Željko; Brako, Radovan; Gumhalter, Branko
Ab initio calculations of Xe monolayers adsorbed on Cu(111) surfaces // Book of Abstracts / Mozetič, M ; Šetina, J. ; Kovač, J. (ur.).
Ljubljana, 2004. (predavanje, međunarodna recenzija, sažetak, znanstveni)


Naslov
Ab initio calculations of Xe monolayers adsorbed on Cu(111) surfaces

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

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts / Mozetič, M ; Šetina, J. ; Kovač, J. - Ljubljana, 2004

Skup
10th Joint Vacuum Conference

Mjesto i datum
Portorož, Slovenija, 28. rujna do 2. listopada 2004

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Density functional calculation; Van der Waals interaction; Xenon; adsorption

Sažetak
The initial adsorption of xenon on Cu(111) surfaces occurs into hexagonal monolayers, which at temperatures around 77K form a (√ 3×√ 3)R30&ordm ; ; ; commensurate structure. There has been considerable interest in the properties of this system, in particular concerning the contribution of chemisorptive bond to the overall adsorption energy. We have performed ab initio density functional calculations of the system and determined the equilibrium distances, force constants, and adsorption energies. We have found that DF calculations with the GGA functional, to which the Van der Waals interaction is explicitly added, give excellent agreement with experiment. The chemisorptive bonding is important in determining the equilibrium distances and force constants, but contributes comparatively little to the binding energy of both Xe-Xe and Xe-Cu bonds. The use of the asymptotic form of the Van der Waals interaction appears appropriate, but the position of the image plane of the metal must be carefully evaluated. We find a small preference for the on-top adsorption site, in agreement with experiment.

Izvorni jezik
Engleski

Znanstvena područja
Fizika