Erratum: Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure [Phys. Rev. B65, 035406 (2001)]

Abstract

Our paper determines the lowest-energy structure of a RuO 2 ͑110͒ surface in thermodynamic equilibrium with an oxygenrich environment. The limit of least oxygen-containing gas phase conditions considered ͑O-poor limit͒ is motivated by the Gibbs free energy of formation of the bulk oxide ⌬G f . Employing the value of ⌬G f ͑0,0͒ at 0 K, we stated the error as opposed to using the temperature and pressure dependent value ⌬G f ͑T , p͒ as 0.63 eV at 1000 K and 1 atm. This value was erroneously deduced from the CRC Handbook, 1 due to inconsistent entries in the ⌬G f ͑T , p°= 1 atm͒ table, mixing decadic and natural logarithms in the stated interpolation formulae for rutile structured oxides. Using the proper decadic logarithm in the interpolation formula for RuO 2 the correct variation up to 1000 K and 1 atm is 1.78 eV. 2 In addition, Eq. ͑19͒ in our paper contains an erroneous factor of 2 in the denominator, which leads to an estimate of the vibrational contribution to the surface free energy in Fig. 1 that is too small by a factor of 2. In the temperature range up to 600 K discussed in our paper, this contribution remains nevertheless below 10 meV/ Å 2 . Therefore neither error affects the conclusions drawn.We thank Ian Grey for making us aware of the inconsistent entries in the CRC Handbook.

First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

“…(3) is the oxygen chemical potential under partial pressure p O 2 and for ideal oxygengase we can use the well-known thermodynamic expression [39] …”

“…To further study the relative stability of the PuO 2 surfaces with various concentrations of surface vacancy (C V ) at finite T and gas partial P of the surrounding environment, we take the approach of "ab initio atomic thermodynamics" [38,39] to get the surface Gibbs free energy γ(T ,P ),…”

Two-dimensional manganese oxide nanolayers on Pd(100): the surface phase diagram

“…In order to reproduce the combined effect of the temperature T and the oxygen pressure p on the Mnoxide surface phase diagram we plot the latter (see section 4) as a function of the chemical potential of oxygen µ O (T, p), using the expression derived by Reuter and Scheffler [15]:…”

“…Here, Mn layers were first deposited in UHV at room temperature (300 K) on the Pd(100) surface and subsequently oxidized in an oxygen atmosphere, where the oxygen pressure was varied between 5×10 -8 mbar and 5×10 -6 mbar and the sample temperature was between 600 K and 800 K. The Mn deposition rate was monitored by a quartz crystal microbalance and typically an evaporation rate of 0.2 monolayer/min was employed. The Mn oxide coverage is given in monolayers (ML), where 1 ML contains 1.32×10 15 Mn atoms/cm 2 , which is equal to the Pd(100) surface density. In the present work we restrict ourselves to Mn-oxide layers in the coverage region up to 1 ML.…”

Re-visiting the O/Cu(111) system – when metastable surface oxides could become an issue!

“…19,20 The PBE exchangecorrelation functional is used, treating the DFT exchange-correlation energy using the generalized-gradient approximation. 21 All DFT calculations have been tested for convergence with respect to kinetic energy cutoff, k-point grid, vacuum separation between repeated slabs, and slab thickness, where total energies and forces do not change more than Employing ab initio atomistic thermodynamics, [22][23][24][25] we calculate the Gibbs free energy of adsorption ∆G(p, T ) according to…”