Oscillatory Relaxation of the Cu(110) Surface

Oxidation electronics: bond–band–barrier correlation and its applications

“…It shows clearly that the results vary considerably depending on the data sources. XRD [74] gives a considerably large first-layer expansion D 12= 1.65 Å [66,170], as compared to the bulkinterlayer distance D bulk =1.278 Å . The lateral displacements (parallel to the surface) of the Cu atoms remain very small.…”

“…It is reasonable to consider the CN-effect on the atomic radius as a Goldschmidt-contraction for an ionic bond or a Pauling-contraction for a metallic. There exists sufficient evidence for the bond contraction at metal surfaces [65][66][67][68][69][70][71][72]. For instance, about a 10% reduction of the first layer spacing of the (Ru [109], Co [110] and Re [111])(101 -0) surface has been detected using LEED measurements and DFT calculations.…”

“…Where do the forces come from that 'push' the second and the third atomic layers closer by $ 5%? For a pure-metal surface the first interlayer spacing often contracts by 3-30%, instead [65][66][67][68][69][70][71][72]. It is hard to imagine that the oxygen adsorbates resting above the surface are able to 'pull out' the entire first atomic layer without external forces 'pulling' the adsorbates.…”

Introduction

“…For a pure metal surface, the first interlayer spacing often contracts by 3-30 %, instead [67][68][69][70][71][72][73][74]. It is hard to imagine that the oxygen adsorbates resting above the surface are able to 'pull out' the entire first atomic layer without external forces 'pulling' the adsorbates.…”

Multilayer Relaxation of Body-Centred-Cubic Fe(211)

“…ignoring possible systematic errors) associated with the determination of the structural and non-structural parameters. (i) The curvature of the graph of the rfactor as a function of the parameters is used as a measure of sensitivity-graphs which show steep minima allow high precision for determination of the parameters (for example, see Adams et al 1982).…”