Dynamical LEED study ofPd(111)−(3×3)R30°−

Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe onPd(111)(3×3)R30°: All-electron

“…⌬E ad RG Ͼ 0 ͑Ͻ0͒ indicates an on-top ͑fcc͒ adsorption site preference. The LDA functional favors the on-top site for all RG adatoms on Pd͑111͒, which is consistent with LEED studies of RG atoms adsorbed on different metal surfaces, e.g., Ar/ Ag͑111͒, 34 Xe/ Ru͑0001͒, 15,16 Kr/ Ru͑0001͒, 15,16 Xe/ Cu͑111͒, 17 Xe/ Pd͑111͒, 20 Kr/ Cu͑110͒, 33 and Xe/ Cu͑110͒. 21 The GGA-PW91 and GGA-PBE functionals, however, yield the on-top site preference only for Xe, Kr, and He adatoms, while Ne and Ar preferentially bind to the fcc sites.…”

“…1͑b͔͒. The ͱ 3 structure has been reported by LEED studies for Xe adsorption on several close-packed transition-metal surfaces, namely, Pd͑111͒, 2,5,20 Cu͑111͒, 17,36 Pt͑111͒, 19,54,55 and Ru͑0001͒. 15 The ͱ 3 structure is a simple structure compared to other commensurate 21 .…”

“…Recent low-energy electron diffraction ͑LEED͒ intensity analyses of Xe adatoms on Ru͑0001͒, 15,16 Cu͑111͒, 17,18 Pt͑111͒, 18,19 Pd͑111͒, 18,20 and Cu͑110͒ ͑Refs. 18 and 21͒, and density-functional theory ͑DFT͒ calculations for Xe on Pt͑111͒, [22][23][24][25][26] Pd͑111͒, [24][25][26] Cu͑111͒, [24][25][26][27] Ag͑001͒, 28 Ti͑0001͒, [24][25][26] Mg͑0001͒, [24][25][26] and Al͑111͒ ͑Refs.…”

Ab Initio Study of Xe Adsorption on Graphene

“…12 These experiments independently found that the Xe adatom preferentially binds to the low-coordinated on-top site instead of the high-coordinated hollow site on the metal surface. Motivated by the argument, a number of dynamical LEED experiments and density functional theory (DFT) calculations have been successively performed for Xe on closepacked metal surfaces, such as Pt(111), [13][14][15][16][17] Pd(111), [17][18][19] Cu(111), 17,20,21 Cu(110), 17,22 and Ag(001). 23 From this, it was shown that Xe preferentially occupies the on-top site on the metal surface, mostly as a rule.…”

“…7 In the most recent DFT-LDA/GGA calculations on the adsorption energy for Xe on the Pd(111) surface, 19 even the superior GGA functionals predicted the hollow site preference, which is contrary to the experimental observation. 18 Therefore, theoretical calculations beyond the DFT-LDA/GGA framework is required to evaluate the weak interaction of Xe/graphite quantitatively (it is noted, however, that new DFT approaches [27][28][29] have been successfully developed for treating dispersion interactions in noncovalent systems). It is well-known that London dispersion is a correlation phenomenon.…”