First-principles calculation of the interaction energy of ((3)^1/2×(3)^1/2) R 30° Xe/Pt(111)

Abstract

Calculations of the energy of the interaction between Xe and Pt(111) in the ((3)1/2×(3)1/2) R 30° structure are reported. A density functional approach is used with a slab geometry and a pseudopotential formalism. Exchange-correlation effects are treated within the local density approximation and the generalized gradient approximation. The local density approximation gives a well depth comparable to that obtained from experiment whereas the generalized gradient approximation gives very weak binding. Both approximations predict that the on-top site is the most favourable position for the adsorption of Xe atoms. The binding mechanism is discussed in terms of the charge density and the local density of states.

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

“…in particular, for Xe a general tendency is found [6,[8][9][10][11] for adsorption on metallic surfaces in the low-coordination top sites (this behavior is attributed [6,16] to the delocalization of charge density that increases the Pauli repulsion effect at the hollow sites relative to the top site and lifts the potential well upwards both in energy and height).…”

129Xe on Ir(111): NMR study of xenon on a metal single crystal surface

“…The theoretical treatment, especially of the xenon͞metal adsorption, has been the subject of much discussion and development (1,5,(12)(13)(14)(15). Density functional theory (DFT) treatment would be possible, if one only had the correct functional (1,13).…”

“…Density functional theory (DFT) treatment would be possible, if one only had the correct functional (1,13). Hartree-Fock approaches cannot cope with the infinite surface geometry (15).…”

“…Hartree-Fock approaches cannot cope with the infinite surface geometry (15). Many adsorption properties are correctly calculated by DFT, but large deficiencies, some of a fundamental nature, remain (13). New experimental input derived from structurally simple systems may be very helpful.…”

Molecular hydrogen confined within nanoporous framework materials: Comparison of density functional and classical force-field descriptions

“…Such have been shown to be able to capture at least some of the attractive character of nonbonding interactions in studies of weakly interacting dimer species, 43,44 and rare gases interacting with metal surfaces, 45 but have also been criticized for giving purely repulsive interactions in many other weakly bonded systems. 46 LDA functionals, although generally known to exhibit overbinding in many chemical systems, have often been shown to outperform GGA functionals for describing weakly interacting systems ͑e.g., H 2 -carbon systems 47,48 and rare gas/metal surface studies 49,50 ͒. In fact although both LDA and GGA functionals can give a surprisingly reasonable account of weak attractive interactions, this capacity is only provided through favorable error correction with the attraction coming from the exchange energy contribution to the respective functional.…”