The stability of fcc (111) metal surfaces

Size dependent interface energy and its applications

“…The driving force for the reconstruction has been associated with the quantity (f − γ sv ) while the opposing force is due to the disregistry with the underlying lattice. In spite of its simplicity, the above model has successfully predicted surface reconstruction condition [291], and are consistent with the bulk continuum elastic theory and MD simulations for surface reconstructions on clean Au (111) [294].…”

“…(6.31) and other theoretical results χ[133,291] at T = 300 K with related parameters for(111) facets of nine fcc metals where κ, G , f , and γ sv are in units of 10 −12 Pa −1 , GPa, J/m 2 , and J/m 2 Pt(111)can reconstruct under certain circumstances[295][296][297].inTable 20. As shown in the table, although χ values obtained from Eq.…”

“…By considering the overall change in energy per unit area due to the transition, a stability criterion was derived [85]. However, application of this criterion to (111) surfaces of fcc metals failed to predict a stable reconstruction [291].…”

Anion Adsorption Induced Reversal of Coherency Strain

“…(1) indicates = Cu=Au111 is composed of the difference in the intrinsic surfaces stress together with coherency and interface stress terms. In order to decouple these terms, molecular dynamic (MD) simulations were performed using embedded atom method potentials that were accurately fit to both experimental bulk properties and to the surface parameters obtained from the LDA calculations [11]. Figure 1 shows MD results for biaxial stretching of a Cu(111) slab.…”

QM/MM method for metal–organic interfaces

“…The embedded system relaxes so that the atoms of the top Au layer displace inwards from their ideal bulk sites by $0.05 Å , which agrees well with the experimentally obtained value of 0.04 Å . 72,119 For comparison, we have also performed calculations in case (i) with the PW91 functional, 120 which is known to perform well for metallic systems, and obtained the geometry of the gold surface in better agreement with experiment than that with the B3LYP functional in the case (i). This suggests that the magnitude of the correction, provided by the attractive term of the Sutton-Chen potential, needs to be adjusted in accordance with the DFT functional used to describe the QM cluster.…”