New atomic scale simulation models for hydroxides and oxyhydroxides

On the protonation of oxo- and hydroxo-groups of the goethite (α-FeOOH) surface: A FTIR spectroscopic investigation of surface O–H stretching vibrations

“…Digne et al, 2002;Martínez-Alonso et al, 2002;Ohno et al, 2005;Dyan et al, 2006), well acknowledging that, in truth, there exists a power relationship over greater values due to the nonharmonic nature of the O-H bond. Dyan et al (2006) (Ishikawa et al, 1986;Weckler and Lutz, 1988;Schwertmann and Cornell, 2003) and their revised bulk O-H distance (Chroneos et al, 2006), we also obtain the same highly sensitive relationship of 100 cm À1 per pm. Therefore, given the hypersensitivity of OH distances on the resulting stretching frequency the extent and nature of the network of the hydrogen bonds on the goethite surface must produce a number of overlapping or well-separated bands, all arising from the same 'generic' O-H group but affected by hydrogen bonds in slightly different ways.…”

“…If we consider the computed bulk O-H distance of 0.99 Å (Rustad et al, 1996b), a result that was more recently validated by Chroneos et al (2006), the order of frequencies becomes:…”

Oxygen transport in perovskite and related oxides: A brief review

“…These La cations form a tetrahedron around the oxygen interstitial [47]. The methodology and efficacy of static atomistic simulation techniques based on the pair potentials to describe perovskite related materials and other oxides have been discussed in previous work [25,[48][49][50][51][52][53]. Bassat et al [21] determined that oxygen excess in La 2 NiO 4+ı leads to greater oxygen diffusion.…”

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code

“…Many experiments have been devoted to the study of the structural, dynamical and thermodynamical properties of bayerite and gibbsite. In the last few years force-field simulations [12,13] and quantum-mechanical ab-initio studies based on density functional theory (DFT) [4,[14][15][16][17][18][19] have been carried out, aimed to determine the structure, the relative stability and other properties of the considered systems. The OH stretching frequencies of bayerite and gibbsite have also been calculated [14,16,19].…”